 Entering Gaussian System, Link 0=g09
 Input=ala_RR_Trans_Neu_CuCl_H2O.com
 Output=ala_RR_Trans_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-5484.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=      5485.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 1-Jun-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Tue Jun  1 08:26:32 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -----------------------------
 Alanine_RR_Trans_Neu_CuCl_H2O
 -----------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.06341  -0.11618   1.40798 
 C                    -2.68931   0.61373   0.23952 
 C                    -3.64154   1.72407   0.65447 
 H                    -4.07038   2.17857  -0.23098 
 H                    -3.12053   2.49018   1.22047 
 H                    -4.44521   1.33081   1.26308 
 N                    -1.60809   1.07914  -0.63984 
 H                    -3.23932  -0.15179  -0.30135 
 H                    -1.34111   2.02205  -0.39433 
 H                    -1.92449   1.12268  -1.59603 
 O                    -2.89815  -0.35637   2.38512 
 H                    -2.46253  -0.86294   3.07493 
 O                    -0.91375  -0.48077   1.41923 
 H                     3.23572  -1.47249   2.1662 
 C                     2.76103  -0.50445   2.0618 
 O                     1.22894   1.60353  -0.07502 
 H                     2.23778  -1.01757  -1.29999 
 H                     1.72753  -0.58503   2.3803 
 H                     3.27598   0.20253   2.69979 
 C                     2.30596   1.32998   0.44769 
 H                     1.73977  -1.93642  -0.06397 
 N                     1.83601  -0.97314  -0.37448 
 C                     2.84464  -0.06403   0.60282 
 H                     2.68626   3.11787   0.84399 
 O                     3.07966   2.24531   0.93515 
 H                     3.88305  -0.05167   0.28894 
 O                     0.36303   1.76438  -2.69805 
 O                     0.81413  -3.47426   0.39084 
 Cu                    0.05129  -0.0643   -0.59766 
 Cl                   -0.84692  -1.78892  -1.8517 
 H                     0.97744   2.05952  -2.0289 
 H                     0.46952   2.38909  -3.41557 
 H                     0.27443  -3.19656  -0.35165 
 H                     0.91566  -4.41792   0.31229 
 
 Add virtual bond connecting atoms O28        and H21        Dist= 3.50D+00.
 Add virtual bond connecting atoms H33        and H21        Dist= 3.69D+00.
 Add virtual bond connecting atoms H31        and O16        Dist= 3.82D+00.
 The following ModRedundant input section has been read:
 
 Add atom     28 valence  3 ND=      1 dihedral      21     28     33     34
 NAtoms=     34 NQM=       34 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          16           1           1           1          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           1           0           1           0           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1          14          12           1          16           1          16          16          63          35
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  15.9949146   1.0078250  15.9949146  15.9949146  62.9295992  34.9688527
 NucSpn=           1           2           0           1           0           1           0           0           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.2233000   0.8218740
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   8.0000000   1.0000000   8.0000000   8.0000000  29.0000000  17.0000000

  Atom        31          32          33          34
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Tue Jun  1 08:26:33 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5132         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3074         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2061         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5205         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4693         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0868         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0837         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0857         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0821         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0103         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0081         calculate D2E/DX2 analytically  !
 ! R12   R(7,29)                 2.0156         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9603         calculate D2E/DX2 analytically  !
 ! R14   R(14,15)                1.0832         calculate D2E/DX2 analytically  !
 ! R15   R(15,18)                1.0845         calculate D2E/DX2 analytically  !
 ! R16   R(15,19)                1.0826         calculate D2E/DX2 analytically  !
 ! R17   R(15,23)                1.5263         calculate D2E/DX2 analytically  !
 ! R18   R(16,20)                1.228          calculate D2E/DX2 analytically  !
 ! R19   R(16,31)                2.0221         calculate D2E/DX2 analytically  !
 ! R20   R(17,22)                1.0099         calculate D2E/DX2 analytically  !
 ! R21   R(20,23)                1.5025         calculate D2E/DX2 analytically  !
 ! R22   R(20,25)                1.2939         calculate D2E/DX2 analytically  !
 ! R23   R(21,22)                1.0167         calculate D2E/DX2 analytically  !
 ! R24   R(21,28)                1.8517         calculate D2E/DX2 analytically  !
 ! R25   R(21,33)                1.954          calculate D2E/DX2 analytically  !
 ! R26   R(22,23)                1.673          calculate D2E/DX2 analytically  !
 ! R27   R(22,29)                2.0152         calculate D2E/DX2 analytically  !
 ! R28   R(23,26)                1.0849         calculate D2E/DX2 analytically  !
 ! R29   R(24,25)                0.9615         calculate D2E/DX2 analytically  !
 ! R30   R(27,31)                0.9552         calculate D2E/DX2 analytically  !
 ! R31   R(27,32)                0.9573         calculate D2E/DX2 analytically  !
 ! R32   R(28,33)                0.959          calculate D2E/DX2 analytically  !
 ! R33   R(28,34)                0.9524         calculate D2E/DX2 analytically  !
 ! R34   R(29,30)                2.3138         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             113.6816         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             123.1789         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            123.098          calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              113.6133         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              108.0924         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              104.706          calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              113.1335         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.4667         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              107.3184         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              109.3362         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              110.9181         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              110.6856         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.657          calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              108.545          calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.641          calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              110.161          calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             110.5105         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,29)             114.4307         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             105.8504         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,29)             107.8676         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,29)            107.6216         calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            110.1304         calculate D2E/DX2 analytically  !
 ! A23   A(14,15,18)           108.8402         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,19)           108.5638         calculate D2E/DX2 analytically  !
 ! A25   A(14,15,23)           109.0258         calculate D2E/DX2 analytically  !
 ! A26   A(18,15,19)           109.1933         calculate D2E/DX2 analytically  !
 ! A27   A(18,15,23)           110.7558         calculate D2E/DX2 analytically  !
 ! A28   A(19,15,23)           110.4157         calculate D2E/DX2 analytically  !
 ! A29   A(20,16,31)           124.7929         calculate D2E/DX2 analytically  !
 ! A30   A(16,20,23)           124.4065         calculate D2E/DX2 analytically  !
 ! A31   A(16,20,25)           121.8184         calculate D2E/DX2 analytically  !
 ! A32   A(23,20,25)           113.7705         calculate D2E/DX2 analytically  !
 ! A33   A(22,21,28)           155.4032         calculate D2E/DX2 analytically  !
 ! A34   A(22,21,33)           129.5744         calculate D2E/DX2 analytically  !
 ! A35   A(17,22,21)           106.0138         calculate D2E/DX2 analytically  !
 ! A36   A(17,22,23)           108.6261         calculate D2E/DX2 analytically  !
 ! A37   A(17,22,29)           105.704          calculate D2E/DX2 analytically  !
 ! A38   A(21,22,23)           113.1742         calculate D2E/DX2 analytically  !
 ! A39   A(21,22,29)           112.167          calculate D2E/DX2 analytically  !
 ! A40   A(23,22,29)           110.7052         calculate D2E/DX2 analytically  !
 ! A41   A(15,23,20)           110.2901         calculate D2E/DX2 analytically  !
 ! A42   A(15,23,22)           111.6272         calculate D2E/DX2 analytically  !
 ! A43   A(15,23,26)           109.4074         calculate D2E/DX2 analytically  !
 ! A44   A(20,23,22)           103.1618         calculate D2E/DX2 analytically  !
 ! A45   A(20,23,26)           107.6215         calculate D2E/DX2 analytically  !
 ! A46   A(22,23,26)           114.4715         calculate D2E/DX2 analytically  !
 ! A47   A(20,25,24)           111.2002         calculate D2E/DX2 analytically  !
 ! A48   A(31,27,32)           104.589          calculate D2E/DX2 analytically  !
 ! A49   A(21,28,34)           138.537          calculate D2E/DX2 analytically  !
 ! A50   A(33,28,34)           106.4436         calculate D2E/DX2 analytically  !
 ! A51   A(7,29,30)             95.2734         calculate D2E/DX2 analytically  !
 ! A52   A(22,29,30)            93.8801         calculate D2E/DX2 analytically  !
 ! A53   A(16,31,27)           133.4122         calculate D2E/DX2 analytically  !
 ! A54   L(7,29,22,30,-1)      189.1535         calculate D2E/DX2 analytically  !
 ! A55   L(7,29,22,30,-2)      180.2196         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            41.2832         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           167.7176         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)           -78.108          calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)          -140.9954         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -14.561          calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)            99.6135         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)          176.7903         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)          -0.9332         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)           -178.3361         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,5)             61.8574         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,6)            -58.8125         calculate D2E/DX2 analytically  !
 ! D12   D(7,2,3,4)             57.9302         calculate D2E/DX2 analytically  !
 ! D13   D(7,2,3,5)            -61.8762         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,6)            177.4539         calculate D2E/DX2 analytically  !
 ! D15   D(8,2,3,4)            -61.6964         calculate D2E/DX2 analytically  !
 ! D16   D(8,2,3,5)            178.4971         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,6)             57.8273         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,9)            -92.9685         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,7,10)           150.4163         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,29)            28.7519         calculate D2E/DX2 analytically  !
 ! D21   D(3,2,7,9)             33.7454         calculate D2E/DX2 analytically  !
 ! D22   D(3,2,7,10)           -82.8698         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,29)           155.4657         calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,9)            154.5976         calculate D2E/DX2 analytically  !
 ! D25   D(8,2,7,10)            37.9824         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,29)           -83.6821         calculate D2E/DX2 analytically  !
 ! D27   D(2,7,29,30)           74.9508         calculate D2E/DX2 analytically  !
 ! D28   D(9,7,29,30)         -162.0807         calculate D2E/DX2 analytically  !
 ! D29   D(10,7,29,30)         -48.2842         calculate D2E/DX2 analytically  !
 ! D30   D(14,15,23,20)       -174.8795         calculate D2E/DX2 analytically  !
 ! D31   D(14,15,23,22)         71.058          calculate D2E/DX2 analytically  !
 ! D32   D(14,15,23,26)        -56.686          calculate D2E/DX2 analytically  !
 ! D33   D(18,15,23,20)         65.386          calculate D2E/DX2 analytically  !
 ! D34   D(18,15,23,22)        -48.6766         calculate D2E/DX2 analytically  !
 ! D35   D(18,15,23,26)       -176.4206         calculate D2E/DX2 analytically  !
 ! D36   D(19,15,23,20)        -55.6915         calculate D2E/DX2 analytically  !
 ! D37   D(19,15,23,22)       -169.7541         calculate D2E/DX2 analytically  !
 ! D38   D(19,15,23,26)         62.5019         calculate D2E/DX2 analytically  !
 ! D39   D(31,16,20,23)        -92.6351         calculate D2E/DX2 analytically  !
 ! D40   D(31,16,20,25)         88.1964         calculate D2E/DX2 analytically  !
 ! D41   D(20,16,31,27)        132.2835         calculate D2E/DX2 analytically  !
 ! D42   D(16,20,23,15)       -107.0706         calculate D2E/DX2 analytically  !
 ! D43   D(16,20,23,22)         12.2703         calculate D2E/DX2 analytically  !
 ! D44   D(16,20,23,26)        133.6454         calculate D2E/DX2 analytically  !
 ! D45   D(25,20,23,15)         72.1574         calculate D2E/DX2 analytically  !
 ! D46   D(25,20,23,22)       -168.5017         calculate D2E/DX2 analytically  !
 ! D47   D(25,20,23,26)        -47.1267         calculate D2E/DX2 analytically  !
 ! D48   D(16,20,25,24)          1.2459         calculate D2E/DX2 analytically  !
 ! D49   D(23,20,25,24)       -178.0045         calculate D2E/DX2 analytically  !
 ! D50   D(28,21,22,17)       -109.9626         calculate D2E/DX2 analytically  !
 ! D51   D(28,21,22,23)        131.0703         calculate D2E/DX2 analytically  !
 ! D52   D(28,21,22,29)          4.9353         calculate D2E/DX2 analytically  !
 ! D53   D(33,21,22,17)        -86.8506         calculate D2E/DX2 analytically  !
 ! D54   D(33,21,22,23)        154.1822         calculate D2E/DX2 analytically  !
 ! D55   D(33,21,22,29)         28.0472         calculate D2E/DX2 analytically  !
 ! D56   D(22,21,28,34)        143.7238         calculate D2E/DX2 analytically  !
 ! D57   D(17,22,23,15)       -150.5881         calculate D2E/DX2 analytically  !
 ! D58   D(17,22,23,20)         90.9996         calculate D2E/DX2 analytically  !
 ! D59   D(17,22,23,26)        -25.6164         calculate D2E/DX2 analytically  !
 ! D60   D(21,22,23,15)        -33.1399         calculate D2E/DX2 analytically  !
 ! D61   D(21,22,23,20)       -151.5522         calculate D2E/DX2 analytically  !
 ! D62   D(21,22,23,26)         91.8318         calculate D2E/DX2 analytically  !
 ! D63   D(29,22,23,15)         93.7701         calculate D2E/DX2 analytically  !
 ! D64   D(29,22,23,20)        -24.6422         calculate D2E/DX2 analytically  !
 ! D65   D(29,22,23,26)       -141.2582         calculate D2E/DX2 analytically  !
 ! D66   D(17,22,29,30)         65.8241         calculate D2E/DX2 analytically  !
 ! D67   D(21,22,29,30)        -49.2626         calculate D2E/DX2 analytically  !
 ! D68   D(23,22,29,30)       -176.7271         calculate D2E/DX2 analytically  !
 ! D69   D(32,27,31,16)        166.8086         calculate D2E/DX2 analytically  !
 ! D70   D(21,28,33,34)        138.2129         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    169 maximum allowed number of steps=    204.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 08:26:33 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.063414   -0.116182    1.407983
      2          6           0       -2.689307    0.613729    0.239522
      3          6           0       -3.641541    1.724067    0.654465
      4          1           0       -4.070378    2.178568   -0.230978
      5          1           0       -3.120529    2.490175    1.220471
      6          1           0       -4.445213    1.330814    1.263075
      7          7           0       -1.608090    1.079137   -0.639835
      8          1           0       -3.239319   -0.151788   -0.301349
      9          1           0       -1.341107    2.022051   -0.394325
     10          1           0       -1.924492    1.122680   -1.596029
     11          8           0       -2.898145   -0.356373    2.385122
     12          1           0       -2.462534   -0.862936    3.074929
     13          8           0       -0.913748   -0.480766    1.419230
     14          1           0        3.235725   -1.472489    2.166196
     15          6           0        2.761029   -0.504449    2.061802
     16          8           0        1.228940    1.603530   -0.075021
     17          1           0        2.237782   -1.017568   -1.299986
     18          1           0        1.727527   -0.585030    2.380299
     19          1           0        3.275979    0.202528    2.699794
     20          6           0        2.305960    1.329980    0.447689
     21          1           0        1.739774   -1.936418   -0.063965
     22          7           0        1.836011   -0.973140   -0.374475
     23          6           0        2.844641   -0.064028    0.602820
     24          1           0        2.686259    3.117874    0.843987
     25          8           0        3.079664    2.245314    0.935145
     26          1           0        3.883045   -0.051673    0.288941
     27          8           0        0.363028    1.764383   -2.698045
     28          8           0        0.814125   -3.474259    0.390843
     29         29           0        0.051290   -0.064299   -0.597660
     30         17           0       -0.846915   -1.788915   -1.851695
     31          1           0        0.977442    2.059520   -2.028899
     32          1           0        0.469522    2.389089   -3.415568
     33          1           0        0.274428   -3.196555   -0.351646
     34          1           0        0.915662   -4.417923    0.312287
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513213   0.000000
     3  C    2.538659   1.520453   0.000000
     4  H    3.461210   2.139497   1.083735   0.000000
     5  H    2.818821   2.160848   1.085697   1.762389   0.000000
     6  H    2.790656   2.155244   1.082101   1.758233   1.760886
     7  N    2.414470   1.469321   2.495209   2.727412   2.781949
     8  H    2.075051   1.086771   2.143407   2.475110   3.051232
     9  H    2.888266   2.050067   2.545732   2.738631   2.448070
    10  H    3.252409   2.052613   2.893898   2.753741   3.351600
    11  O    1.307390   2.363961   2.806429   3.826753   3.083618
    12  H    1.869665   3.204918   3.733803   4.771261   3.887843
    13  O    1.206143   2.396297   3.589848   4.445172   3.706195
    14  H    5.522258   6.570417   7.733052   8.512097   7.549773
    15  C    4.884003   5.854672   6.923856   7.689183   6.653445
    16  O    3.999538   4.053554   4.926283   5.332707   4.624102
    17  H    5.161965   5.413633   6.775166   7.151989   6.882475
    18  H    3.941630   5.052561   6.094040   6.933393   5.857110
    19  H    5.502678   6.465807   7.372282   8.152492   6.952484
    20  C    4.701593   5.050648   5.964129   6.468259   5.602680
    21  H    4.465885   5.119777   6.547812   7.121718   6.698287
    22  N    4.372305   4.834630   6.191706   6.696214   6.253454
    23  C    4.973933   5.587121   6.728336   7.317236   6.518336
    24  H    5.773786   5.960942   6.482258   6.905794   5.852737
    25  O    5.679040   6.035477   6.747227   7.244819   6.211583
    26  H    6.051181   6.606134   7.739913   8.276547   7.508581
    27  O    5.126754   4.389767   5.222789   5.090487   5.293081
    28  O    4.537784   5.385961   6.851646   7.496632   7.193348
    29  Cu   2.915007   2.944736   4.289880   4.706703   4.459975
    30  Cl   3.860493   3.679714   5.141188   5.362682   5.737433
    31  H    5.078646   4.547647   5.352380   5.359774   5.247593
    32  H    5.996565   5.146823   5.823080   5.549471   5.864430
    33  H    4.248588   4.863278   6.368641   6.912586   6.807069
    34  H    5.346066   6.190203   7.655666   8.286702   8.052171
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.425445   0.000000
     8  H    2.469759   2.071390   0.000000
     9  H    3.586120   1.010268   2.887461   0.000000
    10  H    3.817307   1.008124   2.242596   1.610372   0.000000
    11  O    2.549315   3.588216   2.715765   3.975751   4.357196
    12  H    3.467906   4.277989   3.536719   4.649352   5.103921
    13  O    3.972084   2.674912   2.911511   3.120210   3.561521
    14  H    8.226235   6.152004   7.054022   6.302021   6.893263
    15  C    7.479043   5.375480   6.458562   5.407706   6.162904
    16  O    5.836171   2.939854   4.806007   2.623406   3.533952
    17  H    7.533034   4.429752   5.634313   4.782045   4.689651
    18  H    6.559068   4.797604   5.661139   4.889982   5.662570
    19  H    7.934355   5.981279   7.182027   5.848224   6.807766
    20  C    6.800235   4.070064   5.788507   3.806448   4.702816
    21  H    7.119684   4.542399   5.294584   5.026971   5.013197
    22  N    6.887928   4.017971   5.141881   4.366422   4.475046
    23  C    7.451409   4.762125   6.151406   4.781894   5.384036
    24  H    7.363906   4.979921   6.864034   4.353610   5.585114
    25  O    7.587333   5.080902   6.870558   4.621748   5.719154
    26  H    8.498240   5.682774   7.147484   5.662062   6.217693
    27  O    6.244809   2.931057   4.732100   2.877081   2.618963
    28  O    7.177057   5.259547   5.286620   5.955748   5.707848
    29  Cu   5.062333   2.015631   3.305081   2.516539   2.511847
    30  Cl   5.690540   3.205264   3.287454   4.109941   3.115112
    31  H    6.385397   3.094451   5.065115   2.837059   3.079978
    32  H    6.867625   3.706365   5.468996   3.541328   3.262793
    33  H    6.736424   4.680648   4.649683   5.463115   5.003951
    34  H    7.917762   6.123196   5.986679   6.860435   6.512022
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960311   0.000000
    13  O    2.210487   2.299159   0.000000
    14  H    6.238430   5.802371   4.331235   0.000000
    15  C    5.670336   5.332968   3.730609   1.083206   0.000000
    16  O    5.189061   5.443585   3.341884   4.302573   3.369998
    17  H    6.355702   6.423143   4.196955   3.635555   3.440741
    18  H    4.631323   4.256331   2.812625   1.762976   1.084463
    19  H    6.207350   5.848630   4.434022   1.758417   1.082600
    20  C    5.803459   5.869396   3.819583   3.416367   2.485473
    21  H    5.477669   5.353916   3.370455   2.725200   2.759055
    22  N    5.514346   5.512533   3.319787   2.943392   2.647787
    23  C    6.020104   5.908949   3.868551   2.140293   1.526299
    24  H    6.755076   6.879972   5.122613   4.808491   3.822288
    25  O    6.678728   6.704913   4.859340   3.919426   2.988659
    26  H    7.104319   6.977553   4.946807   2.441685   2.146384
    27  O    6.400894   6.943618   4.860330   6.510804   5.792594
    28  O    5.242071   4.975924   3.606123   3.608754   3.924578
    29  Cu   4.204933   4.521619   2.274333   4.445506   3.822193
    30  Cl   4.920400   5.266810   3.523446   5.736857   5.475634
    31  H    6.351401   6.813461   4.681799   5.930746   5.146742
    32  H    7.247534   7.829379   5.790058   7.329376   6.604934
    33  H    5.061793   4.967711   3.453009   4.252201   4.388092
    34  H    5.944574   5.628706   4.480320   4.182733   4.667061
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.064059   0.000000
    18  H    3.326707   3.740581   0.000000
    19  H    3.721931   4.308680   1.766360   0.000000
    20  C    1.228018   2.927456   2.781516   2.698900   0.000000
    21  H    3.576633   1.618655   2.792996   3.817510   3.354357
    22  N    2.664101   1.009933   2.784094   3.592608   2.490214
    23  C    2.418824   2.213185   2.163058   2.157407   1.502498
    24  H    2.293816   4.679704   4.122004   3.505857   1.870359
    25  O    2.203974   4.043634   3.453635   2.706566   1.293858
    26  H    3.149038   2.482848   3.050329   2.499072   2.102704
    27  O    2.766936   3.634353   5.759442   6.329403   3.722813
    28  O    5.115960   3.304699   3.624898   4.991066   5.030856
    29  Cu   2.107526   2.486510   3.456757   4.619851   2.849615
    30  Cl   4.355965   3.227184   5.097731   6.456017   4.995527
    31  H    2.022082   3.404151   5.195893   5.576041   2.903563
    32  H    3.514694   4.382664   6.634760   7.074949   4.406696
    33  H    4.901880   3.082546   4.049084   5.465744   5.025493
    34  H    6.042023   3.988714   4.430222   5.711379   5.915205
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.016653   0.000000
    23  C    2.274022   1.672999   0.000000
    24  H    5.221693   4.352467   3.194956   0.000000
    25  O    4.503377   3.690559   2.344938   0.961477   0.000000
    26  H    2.875833   2.340848   1.084876   3.433133   2.517767
    27  O    4.746550   3.881068   4.516326   4.446946   4.561960
    28  O    1.851656   2.808124   3.974620   6.867783   6.175957
    29  Cu   2.576944   2.015200   3.040388   4.375801   4.105466
    30  Cl   3.147808   3.169505   4.756833   6.620166   6.281680
    31  H    4.517703   3.559675   3.862879   3.506229   3.638600
    32  H    5.617543   4.734989   5.273179   4.856836   5.075649
    33  H    1.953956   2.717101   4.162899   6.864290   6.256126
    34  H    2.641703   3.631145   4.770930   7.759250   7.033462
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.960914   0.000000
    28  O    4.598124   6.098204   0.000000
    29  Cu   3.933010   2.802298   3.631375   0.000000
    30  Cl   5.474747   3.847882   3.260125   2.313801   0.000000
    31  H    4.274581   0.955179   6.041898   2.723382   4.262644
    32  H    5.597575   0.957308   6.999026   3.759606   4.651282
    33  H    4.829363   5.488565   0.959001   3.149816   2.342863
    34  H    5.279209   6.898435   0.952356   4.530914   3.834212
                   31         32         33         34
    31  H    0.000000
    32  H    1.513093   0.000000
    33  H    5.561810   6.373782   0.000000
    34  H    6.887832   7.773761   1.530924   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.063414    0.116182   -1.407983
      2          6           0       -2.689307   -0.613729   -0.239522
      3          6           0       -3.641541   -1.724067   -0.654465
      4          1           0       -4.070378   -2.178568    0.230978
      5          1           0       -3.120529   -2.490175   -1.220471
      6          1           0       -4.445213   -1.330814   -1.263075
      7          7           0       -1.608090   -1.079137    0.639835
      8          1           0       -3.239319    0.151788    0.301349
      9          1           0       -1.341107   -2.022051    0.394325
     10          1           0       -1.924492   -1.122680    1.596029
     11          8           0       -2.898145    0.356373   -2.385122
     12          1           0       -2.462534    0.862936   -3.074929
     13          8           0       -0.913748    0.480766   -1.419230
     14          1           0        3.235725    1.472489   -2.166196
     15          6           0        2.761029    0.504449   -2.061802
     16          8           0        1.228940   -1.603530    0.075021
     17          1           0        2.237782    1.017568    1.299986
     18          1           0        1.727527    0.585030   -2.380299
     19          1           0        3.275979   -0.202528   -2.699794
     20          6           0        2.305960   -1.329980   -0.447689
     21          1           0        1.739774    1.936418    0.063965
     22          7           0        1.836011    0.973140    0.374475
     23          6           0        2.844641    0.064028   -0.602820
     24          1           0        2.686259   -3.117874   -0.843987
     25          8           0        3.079664   -2.245314   -0.935145
     26          1           0        3.883045    0.051673   -0.288941
     27          8           0        0.363028   -1.764383    2.698045
     28          8           0        0.814125    3.474259   -0.390843
     29         29           0        0.051290    0.064299    0.597660
     30         17           0       -0.846915    1.788915    1.851695
     31          1           0        0.977442   -2.059520    2.028899
     32          1           0        0.469522   -2.389089    3.415568
     33          1           0        0.274428    3.196555    0.351646
     34          1           0        0.915662    4.417923   -0.312287
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4224991      0.3035980      0.2846325
 Leave Link  202 at Tue Jun  1 08:26:33 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1970.9640949963 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2582
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.60D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    340.893 Ang**2
 GePol: Cavity volume                                =    361.856 Ang**3
 Leave Link  301 at Tue Jun  1 08:26:33 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  8.25D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   532   533   533   533   533 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 08:26:36 2021, MaxMem=  4294967296 cpu:        40.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 08:26:36 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.38561792544    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Tue Jun  1 08:26:40 2021, MaxMem=  4294967296 cpu:        51.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20000172.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2576.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.41D-15 for   2122   1214.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2576.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.67D-09 for   1767   1703.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for    498.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.82D-15 for   1934    735.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    202.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.70D-16 for    244    222.
 E= -2899.22498317624    
 DIIS: error= 6.00D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.22498317624     IErMin= 1 ErrMin= 6.00D-02
 ErrMax= 6.00D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D+01 BMatP= 1.62D+01
 IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.844 Goal=   None    Shift=    0.000
 Gap=     0.525 Goal=   None    Shift=    0.000
 GapD=    0.525 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.65D-02 MaxDP=2.22D+00              OVMax= 7.93D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.36D-03    CP:  1.21D+00
 E= -2899.61212320932     Delta-E=       -0.387140033079 Rises=F Damp=T
 DIIS: error= 3.43D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2899.61212320932     IErMin= 2 ErrMin= 3.43D-02
 ErrMax= 3.43D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D+00 BMatP= 1.62D+01
 IDIUse=3 WtCom= 6.57D-01 WtEn= 3.43D-01
 Coeff-Com:  0.292D+00 0.708D+00
 Coeff-En:   0.379D+00 0.621D+00
 Coeff:      0.322D+00 0.678D+00
 Gap=     0.543 Goal=   None    Shift=    0.000
 Gap=    -0.008 Goal=   None    Shift=    0.000
 RMSDP=6.57D-03 MaxDP=1.09D+00 DE=-3.87D-01 OVMax= 8.32D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.48D-03    CP:  1.02D+00  3.94D-01
 E= -2900.67727823786     Delta-E=       -1.065155028543 Rises=F Damp=F
 DIIS: error= 8.35D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.67727823786     IErMin= 3 ErrMin= 8.35D-03
 ErrMax= 8.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-01 BMatP= 4.60D+00
 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.35D-02
 Coeff-Com:  0.828D-01 0.112D+00 0.805D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.759D-01 0.103D+00 0.821D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.70D-03 MaxDP=2.19D-01 DE=-1.07D+00 OVMax= 6.89D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.62D-03    CP:  1.03D+00  3.28D-01  9.60D-01
 E= -2900.72593590657     Delta-E=       -0.048657668711 Rises=F Damp=F
 DIIS: error= 7.83D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.72593590657     IErMin= 4 ErrMin= 7.83D-03
 ErrMax= 7.83D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-01 BMatP= 3.76D-01
 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.83D-02
 Coeff-Com: -0.864D-03 0.258D-01 0.394D+00 0.581D+00
 Coeff-En:   0.000D+00 0.000D+00 0.238D+00 0.762D+00
 Coeff:     -0.796D-03 0.238D-01 0.382D+00 0.595D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.360 Goal=   None    Shift=    0.000
 RMSDP=6.52D-04 MaxDP=5.75D-02 DE=-4.87D-02 OVMax= 3.44D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.51D-04    CP:  1.03D+00  3.63D-01  9.96D-01  8.90D-01
 E= -2900.75581157454     Delta-E=       -0.029875667966 Rises=F Damp=F
 DIIS: error= 2.06D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.75581157454     IErMin= 5 ErrMin= 2.06D-03
 ErrMax= 2.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.93D-01
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-02
 Coeff-Com: -0.109D-01 0.165D-01 0.996D-01 0.217D+00 0.678D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.107D-01 0.161D-01 0.975D-01 0.212D+00 0.685D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.18D-04 MaxDP=3.59D-02 DE=-2.99D-02 OVMax= 1.08D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.82D-04    CP:  1.04D+00  3.76D-01  9.90D-01  9.14D-01  9.54D-01
 E= -2900.75770717679     Delta-E=       -0.001895602256 Rises=F Damp=F
 DIIS: error= 7.62D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.75770717679     IErMin= 6 ErrMin= 7.62D-04
 ErrMax= 7.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.01D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.62D-03
 Coeff-Com: -0.614D-02 0.944D-02-0.641D-02 0.871D-02 0.231D+00 0.763D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.609D-02 0.937D-02-0.636D-02 0.864D-02 0.230D+00 0.765D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.31D-04 MaxDP=2.13D-02 DE=-1.90D-03 OVMax= 1.06D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.40D-05    CP:  1.04D+00  3.88D-01  9.87D-01  9.38D-01  1.03D+00
                    CP:  1.06D+00
 E= -2900.75813340072     Delta-E=       -0.000426223927 Rises=F Damp=F
 DIIS: error= 3.62D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.75813340072     IErMin= 7 ErrMin= 3.62D-04
 ErrMax= 3.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 1.66D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03
 Coeff-Com: -0.549D-03 0.115D-02-0.226D-01-0.420D-01-0.894D-01 0.282D+00
 Coeff-Com:  0.872D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.547D-03 0.114D-02-0.226D-01-0.418D-01-0.891D-01 0.281D+00
 Coeff:      0.872D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.31D-05 MaxDP=1.45D-02 DE=-4.26D-04 OVMax= 9.02D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.66D-05    CP:  1.04D+00  3.95D-01  9.83D-01  9.49D-01  1.07D+00
                    CP:  1.30D+00  1.10D+00
 E= -2900.75828391491     Delta-E=       -0.000150514191 Rises=F Damp=F
 DIIS: error= 2.73D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.75828391491     IErMin= 8 ErrMin= 2.73D-04
 ErrMax= 2.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-05 BMatP= 2.90D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
 Coeff-Com:  0.897D-03-0.161D-02-0.417D-02-0.128D-01-0.864D-01-0.644D-01
 Coeff-Com:  0.363D+00 0.805D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.894D-03-0.160D-02-0.416D-02-0.127D-01-0.862D-01-0.642D-01
 Coeff:      0.362D+00 0.806D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.00D-05 MaxDP=3.65D-03 DE=-1.51D-04 OVMax= 5.40D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.84D-05    CP:  1.04D+00  3.97D-01  9.81D-01  9.49D-01  1.07D+00
                    CP:  1.36D+00  1.35D+00  1.07D+00
 E= -2900.75833204415     Delta-E=       -0.000048129237 Rises=F Damp=F
 DIIS: error= 2.67D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.75833204415     IErMin= 9 ErrMin= 2.67D-04
 ErrMax= 2.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 6.60D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03
 Coeff-Com: -0.298D-04 0.528D-03 0.275D-02 0.437D-02 0.105D-01-0.443D-01
 Coeff-Com: -0.105D+00 0.119D+00 0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.297D-04 0.526D-03 0.274D-02 0.436D-02 0.105D-01-0.442D-01
 Coeff:     -0.104D+00 0.119D+00 0.101D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.88D-05 MaxDP=3.88D-03 DE=-4.81D-05 OVMax= 2.98D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.06D-06    CP:  1.04D+00  3.97D-01  9.80D-01  9.46D-01  1.06D+00
                    CP:  1.38D+00  1.42D+00  1.37D+00  1.44D+00
 E= -2900.75835776268     Delta-E=       -0.000025718528 Rises=F Damp=F
 DIIS: error= 2.41D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.75835776268     IErMin=10 ErrMin= 2.41D-04
 ErrMax= 2.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 2.10D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
 Coeff-Com: -0.285D-03 0.543D-03 0.287D-02 0.607D-02 0.212D-01-0.114D-01
 Coeff-Com: -0.119D+00-0.146D+00 0.255D+00 0.991D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.285D-03 0.541D-03 0.287D-02 0.605D-02 0.212D-01-0.113D-01
 Coeff:     -0.119D+00-0.146D+00 0.255D+00 0.991D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.32D-05 MaxDP=1.29D-03 DE=-2.57D-05 OVMax= 2.52D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.69D-06    CP:  1.04D+00  3.97D-01  9.79D-01  9.46D-01  1.06D+00
                    CP:  1.39D+00  1.47D+00  1.55D+00  1.82D+00  1.43D+00
 E= -2900.75837905231     Delta-E=       -0.000021289632 Rises=F Damp=F
 DIIS: error= 2.11D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.75837905231     IErMin=11 ErrMin= 2.11D-04
 ErrMax= 2.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-06 BMatP= 1.14D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
 Coeff-Com:  0.400D-04-0.409D-03-0.296D-02-0.423D-02-0.971D-02 0.408D-01
 Coeff-Com:  0.903D-01-0.152D+00-0.901D+00-0.151D-01 0.195D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.399D-04-0.408D-03-0.295D-02-0.422D-02-0.969D-02 0.407D-01
 Coeff:      0.901D-01-0.151D+00-0.899D+00-0.150D-01 0.195D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.49D-05 MaxDP=1.86D-03 DE=-2.13D-05 OVMax= 5.12D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.70D-06    CP:  1.04D+00  3.98D-01  9.79D-01  9.46D-01  1.06D+00
                    CP:  1.42D+00  1.57D+00  1.81D+00  2.56D+00  2.79D+00
                    CP:  2.72D+00
 E= -2900.75841462293     Delta-E=       -0.000035570618 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.75841462293     IErMin=12 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-06 BMatP= 7.72D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com:  0.251D-03-0.722D-03-0.252D-02-0.469D-02-0.640D-02 0.368D-01
 Coeff-Com:  0.838D-01-0.626D-02-0.294D+00-0.690D+00 0.475D+00 0.141D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.251D-03-0.721D-03-0.252D-02-0.468D-02-0.639D-02 0.368D-01
 Coeff:      0.836D-01-0.625D-02-0.293D+00-0.689D+00 0.475D+00 0.141D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.14D-05 MaxDP=1.88D-03 DE=-3.56D-05 OVMax= 4.50D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.04D+00  3.97D-01  9.79D-01  9.46D-01  1.06D+00
                    CP:  1.42D+00  1.60D+00  1.97D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.05D+00
 E= -2900.75843470128     Delta-E=       -0.000020078356 Rises=F Damp=F
 DIIS: error= 7.77D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.75843470128     IErMin=13 ErrMin= 7.77D-05
 ErrMax= 7.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 5.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.971D-04-0.940D-04 0.185D-03-0.284D-03 0.620D-02 0.363D-02
 Coeff-Com: -0.186D-01 0.526D-01 0.336D+00-0.253D+00-0.892D+00 0.540D+00
 Coeff-Com:  0.122D+01
 Coeff:      0.971D-04-0.940D-04 0.185D-03-0.284D-03 0.620D-02 0.363D-02
 Coeff:     -0.186D-01 0.526D-01 0.336D+00-0.253D+00-0.892D+00 0.540D+00
 Coeff:      0.122D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=1.57D-03 DE=-2.01D-05 OVMax= 3.70D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.71D-06    CP:  1.04D+00  3.97D-01  9.79D-01  9.46D-01  1.06D+00
                    CP:  1.42D+00  1.62D+00  2.08D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00
 E= -2900.75844233748     Delta-E=       -0.000007636195 Rises=F Damp=F
 DIIS: error= 2.31D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.75844233748     IErMin=14 ErrMin= 2.31D-05
 ErrMax= 2.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 1.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04 0.917D-04 0.498D-03 0.650D-03 0.896D-03-0.705D-02
 Coeff-Com: -0.131D-01 0.291D-01 0.125D+00 0.261D-01-0.348D+00-0.689D-01
 Coeff-Com:  0.388D+00 0.867D+00
 Coeff:     -0.103D-04 0.917D-04 0.498D-03 0.650D-03 0.896D-03-0.705D-02
 Coeff:     -0.131D-01 0.291D-01 0.125D+00 0.261D-01-0.348D+00-0.689D-01
 Coeff:      0.388D+00 0.867D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.58D-06 MaxDP=3.37D-04 DE=-7.64D-06 OVMax= 9.45D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.40D-06    CP:  1.04D+00  3.97D-01  9.79D-01  9.46D-01  1.06D+00
                    CP:  1.43D+00  1.63D+00  2.10D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.09D+00  1.28D+00
 E= -2900.75844295674     Delta-E=       -0.000000619267 Rises=F Damp=F
 DIIS: error= 9.72D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.75844295674     IErMin=15 ErrMin= 9.72D-06
 ErrMax= 9.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 3.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-04 0.563D-04 0.170D-03 0.343D-03-0.203D-02-0.505D-02
 Coeff-Com:  0.120D-02 0.449D-02-0.286D-01 0.592D-01 0.660D-01-0.146D+00
 Coeff-Com: -0.135D+00 0.381D+00 0.804D+00
 Coeff:     -0.249D-04 0.563D-04 0.170D-03 0.343D-03-0.203D-02-0.505D-02
 Coeff:      0.120D-02 0.449D-02-0.286D-01 0.592D-01 0.660D-01-0.146D+00
 Coeff:     -0.135D+00 0.381D+00 0.804D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.02D-04 DE=-6.19D-07 OVMax= 3.34D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.99D-07    CP:  1.04D+00  3.97D-01  9.79D-01  9.46D-01  1.06D+00
                    CP:  1.43D+00  1.63D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.16D+00  1.37D+00  1.29D+00
 E= -2900.75844305156     Delta-E=       -0.000000094820 Rises=F Damp=F
 DIIS: error= 9.06D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.75844305156     IErMin=16 ErrMin= 9.06D-06
 ErrMax= 9.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 1.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-05 0.569D-05-0.190D-04 0.395D-04-0.530D-03-0.359D-03
 Coeff-Com:  0.139D-02-0.459D-02-0.228D-01 0.152D-01 0.753D-01-0.327D-01
 Coeff-Com: -0.115D+00-0.682D-01 0.282D+00 0.870D+00
 Coeff:     -0.662D-05 0.569D-05-0.190D-04 0.395D-04-0.530D-03-0.359D-03
 Coeff:      0.139D-02-0.459D-02-0.228D-01 0.152D-01 0.753D-01-0.327D-01
 Coeff:     -0.115D+00-0.682D-01 0.282D+00 0.870D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.58D-07 MaxDP=1.31D-04 DE=-9.48D-08 OVMax= 1.35D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.36D-07    CP:  1.04D+00  3.97D-01  9.79D-01  9.46D-01  1.06D+00
                    CP:  1.43D+00  1.63D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.18D+00  1.39D+00  1.43D+00
                    CP:  1.36D+00
 E= -2900.75844307995     Delta-E=       -0.000000028390 Rises=F Damp=F
 DIIS: error= 7.74D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.75844307995     IErMin=17 ErrMin= 7.74D-06
 ErrMax= 7.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.602D-05-0.130D-04-0.450D-04-0.923D-04 0.577D-03 0.123D-02
 Coeff-Com: -0.653D-03-0.129D-02 0.708D-02-0.980D-02-0.166D-01 0.321D-01
 Coeff-Com:  0.261D-01-0.102D+00-0.177D+00 0.837D-01 0.116D+01
 Coeff:      0.602D-05-0.130D-04-0.450D-04-0.923D-04 0.577D-03 0.123D-02
 Coeff:     -0.653D-03-0.129D-02 0.708D-02-0.980D-02-0.166D-01 0.321D-01
 Coeff:      0.261D-01-0.102D+00-0.177D+00 0.837D-01 0.116D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.63D-07 MaxDP=1.03D-04 DE=-2.84D-08 OVMax= 1.08D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.27D-07    CP:  1.04D+00  3.97D-01  9.79D-01  9.46D-01  1.06D+00
                    CP:  1.43D+00  1.63D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.18D+00  1.41D+00  1.52D+00
                    CP:  1.56D+00  1.66D+00
 E= -2900.75844309912     Delta-E=       -0.000000019171 Rises=F Damp=F
 DIIS: error= 6.40D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.75844309912     IErMin=18 ErrMin= 6.40D-06
 ErrMax= 6.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-09 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-05-0.442D-05-0.144D-04-0.546D-04 0.297D-03 0.556D-03
 Coeff-Com: -0.267D-03 0.101D-02 0.641D-02-0.801D-02-0.254D-01 0.209D-01
 Coeff-Com:  0.442D-01-0.277D-02-0.159D+00-0.330D+00 0.296D+00 0.116D+01
 Coeff:      0.315D-05-0.442D-05-0.144D-04-0.546D-04 0.297D-03 0.556D-03
 Coeff:     -0.267D-03 0.101D-02 0.641D-02-0.801D-02-0.254D-01 0.209D-01
 Coeff:      0.442D-01-0.277D-02-0.159D+00-0.330D+00 0.296D+00 0.116D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.53D-07 MaxDP=7.42D-05 DE=-1.92D-08 OVMax= 1.00D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.37D-07    CP:  1.04D+00  3.97D-01  9.79D-01  9.46D-01  1.06D+00
                    CP:  1.43D+00  1.63D+00  2.12D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.18D+00  1.42D+00  1.57D+00
                    CP:  1.74D+00  2.29D+00  1.65D+00
 E= -2900.75844311371     Delta-E=       -0.000000014585 Rises=F Damp=F
 DIIS: error= 5.02D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.75844311371     IErMin=19 ErrMin= 5.02D-06
 ErrMax= 5.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 6.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-05 0.583D-05 0.322D-04 0.569D-04-0.236D-03-0.504D-03
 Coeff-Com:  0.428D-03 0.106D-02-0.113D-02 0.111D-02 0.227D-02-0.963D-02
 Coeff-Com: -0.358D-02 0.482D-01 0.516D-01-0.107D+00-0.570D+00 0.246D+00
 Coeff-Com:  0.134D+01
 Coeff:     -0.315D-05 0.583D-05 0.322D-04 0.569D-04-0.236D-03-0.504D-03
 Coeff:      0.428D-03 0.106D-02-0.113D-02 0.111D-02 0.227D-02-0.963D-02
 Coeff:     -0.358D-02 0.482D-01 0.516D-01-0.107D+00-0.570D+00 0.246D+00
 Coeff:      0.134D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.92D-07 MaxDP=4.39D-05 DE=-1.46D-08 OVMax= 1.10D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.04D+00  3.97D-01  9.79D-01  9.46D-01  1.06D+00
                    CP:  1.43D+00  1.63D+00  2.12D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.19D+00  1.43D+00  1.59D+00
                    CP:  1.86D+00  2.80D+00  2.17D+00  1.97D+00
 E= -2900.75844312509     Delta-E=       -0.000000011385 Rises=F Damp=F
 DIIS: error= 3.46D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.75844312509     IErMin=20 ErrMin= 3.46D-06
 ErrMax= 3.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 3.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.484D-07 0.570D-07-0.178D-05 0.815D-05-0.158D-03-0.295D-03
 Coeff-Com:  0.286D-04-0.286D-03-0.184D-02 0.293D-02 0.899D-02-0.558D-02
 Coeff-Com: -0.196D-01-0.123D-01 0.736D-01 0.226D+00-0.329D-01-0.799D+00
 Coeff-Com: -0.308D+00 0.187D+01
 Coeff:     -0.484D-07 0.570D-07-0.178D-05 0.815D-05-0.158D-03-0.295D-03
 Coeff:      0.286D-04-0.286D-03-0.184D-02 0.293D-02 0.899D-02-0.558D-02
 Coeff:     -0.196D-01-0.123D-01 0.736D-01 0.226D+00-0.329D-01-0.799D+00
 Coeff:     -0.308D+00 0.187D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.44D-07 MaxDP=3.78D-05 DE=-1.14D-08 OVMax= 1.21D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.75844313316     Delta-E=       -0.000000008064 Rises=F Damp=F
 DIIS: error= 1.77D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.75844313316     IErMin=20 ErrMin= 1.77D-06
 ErrMax= 1.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-10 BMatP= 1.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-06-0.143D-04-0.180D-04 0.171D-03 0.264D-03-0.507D-03
 Coeff-Com: -0.889D-03-0.160D-03 0.269D-02 0.180D-03-0.500D-03-0.550D-03
 Coeff-Com: -0.148D-01-0.144D-01 0.414D-01 0.258D+00-0.962D-01-0.680D+00
 Coeff-Com: -0.293D-01 0.154D+01
 Coeff:     -0.348D-06-0.143D-04-0.180D-04 0.171D-03 0.264D-03-0.507D-03
 Coeff:     -0.889D-03-0.160D-03 0.269D-02 0.180D-03-0.500D-03-0.550D-03
 Coeff:     -0.148D-01-0.144D-01 0.414D-01 0.258D+00-0.962D-01-0.680D+00
 Coeff:     -0.293D-01 0.154D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=2.71D-05 DE=-8.06D-09 OVMax= 8.51D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  1.00D+00
 E= -2900.75844313613     Delta-E=       -0.000000002970 Rises=F Damp=F
 DIIS: error= 5.88D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.75844313613     IErMin=20 ErrMin= 5.88D-07
 ErrMax= 5.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 6.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.519D-05-0.793D-05 0.107D-03 0.198D-03-0.179D-03-0.313D-03
 Coeff-Com:  0.292D-03 0.490D-04-0.151D-02 0.545D-03 0.505D-02-0.201D-03
 Coeff-Com: -0.263D-01-0.594D-01 0.931D-01 0.240D+00-0.135D+00-0.647D+00
 Coeff-Com:  0.526D+00 0.100D+01
 Coeff:     -0.519D-05-0.793D-05 0.107D-03 0.198D-03-0.179D-03-0.313D-03
 Coeff:      0.292D-03 0.490D-04-0.151D-02 0.545D-03 0.505D-02-0.201D-03
 Coeff:     -0.263D-01-0.594D-01 0.931D-01 0.240D+00-0.135D+00-0.647D+00
 Coeff:      0.526D+00 0.100D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.90D-05 DE=-2.97D-09 OVMax= 3.39D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.82D-08    CP:  1.00D+00  1.43D+00
 E= -2900.75844313665     Delta-E=       -0.000000000525 Rises=F Damp=F
 DIIS: error= 2.65D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.75844313665     IErMin=20 ErrMin= 2.65D-07
 ErrMax= 2.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 1.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.903D-07-0.152D-04 0.138D-04 0.105D-03 0.435D-04 0.655D-04
 Coeff-Com: -0.801D-03 0.146D-03 0.881D-04 0.127D-02 0.276D-02-0.444D-02
 Coeff-Com: -0.260D-01-0.300D-01 0.951D-01 0.117D+00-0.196D+00-0.206D+00
 Coeff-Com:  0.321D+00 0.925D+00
 Coeff:      0.903D-07-0.152D-04 0.138D-04 0.105D-03 0.435D-04 0.655D-04
 Coeff:     -0.801D-03 0.146D-03 0.881D-04 0.127D-02 0.276D-02-0.444D-02
 Coeff:     -0.260D-01-0.300D-01 0.951D-01 0.117D+00-0.196D+00-0.206D+00
 Coeff:      0.321D+00 0.925D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.80D-08 MaxDP=8.42D-06 DE=-5.25D-10 OVMax= 9.38D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.09D-08    CP:  1.00D+00  1.55D+00  1.28D+00
 E= -2900.75844313665     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.05D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.75844313665     IErMin=20 ErrMin= 2.05D-07
 ErrMax= 2.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 4.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-04-0.138D-04 0.523D-04-0.864D-06-0.316D-05-0.205D-03
 Coeff-Com:  0.330D-03-0.107D-03-0.362D-03 0.333D-03 0.273D-02 0.394D-02
 Coeff-Com: -0.171D-01-0.198D-01 0.395D-01 0.658D-01-0.116D+00-0.113D+00
 Coeff-Com:  0.157D+00 0.996D+00
 Coeff:     -0.162D-04-0.138D-04 0.523D-04-0.864D-06-0.316D-05-0.205D-03
 Coeff:      0.330D-03-0.107D-03-0.362D-03 0.333D-03 0.273D-02 0.394D-02
 Coeff:     -0.171D-01-0.198D-01 0.395D-01 0.658D-01-0.116D+00-0.113D+00
 Coeff:      0.157D+00 0.996D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=2.51D-06 DE= 0.00D+00 OVMax= 3.49D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.11D-09    CP:  1.00D+00  1.57D+00  1.44D+00  1.13D+00
 E= -2900.75844313668     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.76D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.75844313668     IErMin=20 ErrMin= 1.76D-07
 ErrMax= 1.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-12 BMatP= 1.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.863D-05-0.179D-04-0.349D-04-0.756D-04 0.208D-03 0.193D-03
 Coeff-Com: -0.174D-03-0.509D-03-0.495D-03 0.220D-02 0.809D-02 0.318D-02
 Coeff-Com: -0.315D-01-0.226D-01 0.735D-01 0.253D-01-0.117D+00-0.221D+00
 Coeff-Com:  0.251D+00 0.103D+01
 Coeff:     -0.863D-05-0.179D-04-0.349D-04-0.756D-04 0.208D-03 0.193D-03
 Coeff:     -0.174D-03-0.509D-03-0.495D-03 0.220D-02 0.809D-02 0.318D-02
 Coeff:     -0.315D-01-0.226D-01 0.735D-01 0.253D-01-0.117D+00-0.221D+00
 Coeff:      0.251D+00 0.103D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.39D-09 MaxDP=8.07D-07 DE=-3.09D-11 OVMax= 2.55D-06

 Error on total polarization charges =  0.01311
 SCF Done:  E(UBHandHLYP) =  -2900.75844314     A.U. after   25 cycles
            NFock= 25  Conv=0.84D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.896365080297D+03 PE=-1.081678688484D+04 EE= 3.048699266409D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Jun  1 08:35:07 2021, MaxMem=  4294967296 cpu:      8080.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.66013375D+02


 **** Warning!!: The largest beta MO coefficient is  0.66702466D+02

 Leave Link  801 at Tue Jun  1 08:35:07 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 08:35:10 2021, MaxMem=  4294967296 cpu:        39.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 08:35:10 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 08:44:35 2021, MaxMem=  4294967296 cpu:      8970.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 2.00D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.38D+01 4.79D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.04D-01 1.06D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.38D-03 4.50D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.88D-05 5.52D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.13D-07 5.08D-05.
     99 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 3.00D-09 2.72D-06.
     45 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.77D-11 2.71D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.64D-13 2.18D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 4.89D-15 3.20D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 6.80D-16 2.04D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   764 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      179.65 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 09:34:08 2021, MaxMem=  4294967296 cpu:     47538.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37767-102.75365 -39.75148 -34.83672 -34.82047
 Alpha  occ. eigenvalues --  -34.79670 -19.77951 -19.76194 -19.73845 -19.71458
 Alpha  occ. eigenvalues --  -19.69334 -19.69154 -14.85411 -14.85275 -10.79004
 Alpha  occ. eigenvalues --  -10.76643 -10.68698 -10.66354 -10.60182 -10.59141
 Alpha  occ. eigenvalues --   -9.83037  -7.48089  -7.47801  -7.47768  -4.77976
 Alpha  occ. eigenvalues --   -3.24256  -3.21072  -3.16322  -1.32647  -1.30677
 Alpha  occ. eigenvalues --   -1.22518  -1.20876  -1.16705  -1.16662  -1.08218
 Alpha  occ. eigenvalues --   -1.03977  -0.92468  -0.90384  -0.87345  -0.81506
 Alpha  occ. eigenvalues --   -0.80151  -0.73542  -0.73265  -0.68161  -0.65395
 Alpha  occ. eigenvalues --   -0.64304  -0.63979  -0.63618  -0.63377  -0.62089
 Alpha  occ. eigenvalues --   -0.60902  -0.59538  -0.58591  -0.58013  -0.56995
 Alpha  occ. eigenvalues --   -0.56133  -0.55348  -0.54071  -0.53868  -0.53558
 Alpha  occ. eigenvalues --   -0.52486  -0.52025  -0.50456  -0.49649  -0.49032
 Alpha  occ. eigenvalues --   -0.48722  -0.47764  -0.47095  -0.46993  -0.45270
 Alpha  occ. eigenvalues --   -0.45142  -0.43947  -0.43236  -0.42402  -0.41622
 Alpha  occ. eigenvalues --   -0.41280  -0.41144  -0.39445  -0.35178  -0.34830
 Alpha  occ. eigenvalues --   -0.34744
 Alpha virt. eigenvalues --   -0.00736  -0.00382   0.01061   0.01397   0.01631
 Alpha virt. eigenvalues --    0.02474   0.03470   0.03576   0.03868   0.03961
 Alpha virt. eigenvalues --    0.04745   0.05010   0.05624   0.06373   0.06604
 Alpha virt. eigenvalues --    0.07262   0.07453   0.07897   0.08404   0.08775
 Alpha virt. eigenvalues --    0.09335   0.09682   0.10107   0.10719   0.11052
 Alpha virt. eigenvalues --    0.11407   0.11755   0.12375   0.12591   0.12859
 Alpha virt. eigenvalues --    0.13324   0.13649   0.13874   0.14288   0.14522
 Alpha virt. eigenvalues --    0.15030   0.15387   0.15594   0.15831   0.15973
 Alpha virt. eigenvalues --    0.16104   0.16604   0.17084   0.17278   0.17563
 Alpha virt. eigenvalues --    0.18127   0.18518   0.18759   0.19118   0.19456
 Alpha virt. eigenvalues --    0.19997   0.20428   0.20460   0.21337   0.21726
 Alpha virt. eigenvalues --    0.22322   0.22494   0.22717   0.23309   0.23425
 Alpha virt. eigenvalues --    0.23618   0.24031   0.24253   0.24827   0.25191
 Alpha virt. eigenvalues --    0.25490   0.25789   0.26324   0.26866   0.26958
 Alpha virt. eigenvalues --    0.27630   0.27839   0.28698   0.29115   0.29323
 Alpha virt. eigenvalues --    0.30109   0.30271   0.30654   0.31188   0.31342
 Alpha virt. eigenvalues --    0.31467   0.32312   0.32862   0.33317   0.33515
 Alpha virt. eigenvalues --    0.34220   0.34829   0.35298   0.35642   0.35975
 Alpha virt. eigenvalues --    0.36607   0.36966   0.37617   0.37780   0.38173
 Alpha virt. eigenvalues --    0.38998   0.39126   0.39751   0.40379   0.40728
 Alpha virt. eigenvalues --    0.41319   0.42000   0.42402   0.42946   0.44385
 Alpha virt. eigenvalues --    0.45103   0.45464   0.45762   0.46616   0.47699
 Alpha virt. eigenvalues --    0.48123   0.49151   0.49727   0.51123   0.51447
 Alpha virt. eigenvalues --    0.52648   0.53334   0.53574   0.54356   0.55276
 Alpha virt. eigenvalues --    0.55685   0.55989   0.57957   0.58955   0.59639
 Alpha virt. eigenvalues --    0.59674   0.61423   0.62554   0.63021   0.63810
 Alpha virt. eigenvalues --    0.64316   0.64785   0.65289   0.66147   0.66756
 Alpha virt. eigenvalues --    0.67790   0.68620   0.69882   0.70773   0.71238
 Alpha virt. eigenvalues --    0.71412   0.72078   0.73072   0.73738   0.74716
 Alpha virt. eigenvalues --    0.74789   0.75387   0.76133   0.77474   0.78287
 Alpha virt. eigenvalues --    0.79180   0.79886   0.80334   0.81577   0.81973
 Alpha virt. eigenvalues --    0.83327   0.84352   0.84766   0.86170   0.86865
 Alpha virt. eigenvalues --    0.88685   0.92621   0.93669   0.94264   0.97948
 Alpha virt. eigenvalues --    0.98198   0.99251   1.01318   1.04410   1.04941
 Alpha virt. eigenvalues --    1.06037   1.06456   1.07813   1.08784   1.09782
 Alpha virt. eigenvalues --    1.10314   1.12207   1.12855   1.14115   1.15819
 Alpha virt. eigenvalues --    1.15912   1.17768   1.19300   1.19530   1.20441
 Alpha virt. eigenvalues --    1.21059   1.22345   1.22583   1.23839   1.24617
 Alpha virt. eigenvalues --    1.25788   1.26377   1.28389   1.29661   1.30734
 Alpha virt. eigenvalues --    1.31858   1.32260   1.34835   1.35884   1.37068
 Alpha virt. eigenvalues --    1.37751   1.38722   1.39454   1.39814   1.41479
 Alpha virt. eigenvalues --    1.42382   1.44728   1.45075   1.47996   1.48426
 Alpha virt. eigenvalues --    1.49053   1.49696   1.52610   1.53969   1.55284
 Alpha virt. eigenvalues --    1.55671   1.56234   1.57642   1.58956   1.59318
 Alpha virt. eigenvalues --    1.60519   1.60968   1.63768   1.64740   1.65010
 Alpha virt. eigenvalues --    1.65486   1.66826   1.68631   1.69333   1.69948
 Alpha virt. eigenvalues --    1.71054   1.72002   1.72964   1.73315   1.74523
 Alpha virt. eigenvalues --    1.75054   1.76135   1.77184   1.77873   1.78883
 Alpha virt. eigenvalues --    1.80486   1.81480   1.82617   1.82833   1.84626
 Alpha virt. eigenvalues --    1.86225   1.87009   1.88669   1.89106   1.91829
 Alpha virt. eigenvalues --    1.92692   1.95353   1.95647   1.99270   2.00101
 Alpha virt. eigenvalues --    2.01252   2.02258   2.03815   2.05267   2.05686
 Alpha virt. eigenvalues --    2.07993   2.08472   2.10670   2.11935   2.14143
 Alpha virt. eigenvalues --    2.14450   2.15587   2.16329   2.17443   2.18059
 Alpha virt. eigenvalues --    2.19893   2.21650   2.23172   2.23444   2.24243
 Alpha virt. eigenvalues --    2.27519   2.27833   2.28826   2.29920   2.32633
 Alpha virt. eigenvalues --    2.34616   2.37438   2.38955   2.39788   2.42519
 Alpha virt. eigenvalues --    2.44651   2.46389   2.47809   2.47983   2.51491
 Alpha virt. eigenvalues --    2.55880   2.56631   2.60255   2.61288   2.62243
 Alpha virt. eigenvalues --    2.63202   2.64274   2.65403   2.65681   2.67574
 Alpha virt. eigenvalues --    2.68095   2.68977   2.69483   2.70157   2.71682
 Alpha virt. eigenvalues --    2.72862   2.73129   2.74173   2.77107   2.79064
 Alpha virt. eigenvalues --    2.79464   2.79568   2.79931   2.81381   2.83169
 Alpha virt. eigenvalues --    2.83425   2.85907   2.90126   2.91733   2.94060
 Alpha virt. eigenvalues --    2.94754   2.95187   2.98314   3.00902   3.02641
 Alpha virt. eigenvalues --    3.03729   3.05692   3.06221   3.08703   3.10140
 Alpha virt. eigenvalues --    3.13320   3.15637   3.16709   3.17575   3.17981
 Alpha virt. eigenvalues --    3.23037   3.23537   3.24630   3.26039   3.28703
 Alpha virt. eigenvalues --    3.28879   3.30835   3.31869   3.32339   3.34606
 Alpha virt. eigenvalues --    3.36134   3.39490   3.41029   3.42933   3.45530
 Alpha virt. eigenvalues --    3.46365   3.48820   3.49475   3.51682   3.58131
 Alpha virt. eigenvalues --    3.70275   3.72580   3.75988   3.78199   3.85627
 Alpha virt. eigenvalues --    3.87421   3.88417   3.93533   3.94081   3.95865
 Alpha virt. eigenvalues --    3.96096   3.99961   4.01580   4.01956   4.02188
 Alpha virt. eigenvalues --    4.04513   4.05947   4.08126   4.10316   4.12234
 Alpha virt. eigenvalues --    4.14375   4.15130   4.17591   4.20920   4.23337
 Alpha virt. eigenvalues --    4.23942   4.29108   4.33446   4.37678   4.39868
 Alpha virt. eigenvalues --    4.51054   4.71290   4.87525   4.88812   5.00576
 Alpha virt. eigenvalues --    5.16472   5.18618   5.21671   5.22479   5.25751
 Alpha virt. eigenvalues --    5.30940   5.44846   5.47926   5.57914   5.60012
 Alpha virt. eigenvalues --    5.64947   5.67116   5.84172   5.86430   5.87726
 Alpha virt. eigenvalues --    5.88472   6.13006   6.13896   7.64817   7.66764
 Alpha virt. eigenvalues --    7.68810   7.79069   7.82059  10.14166  10.19527
 Alpha virt. eigenvalues --   10.22406  10.29176  24.20658  24.21472  24.22161
 Alpha virt. eigenvalues --   24.28076  24.39529  24.40244  26.37517  26.54226
 Alpha virt. eigenvalues --   26.90246  32.98824  36.09202  36.12061  43.76868
 Alpha virt. eigenvalues --   43.78352  43.83943  50.47893  50.50155  50.52133
 Alpha virt. eigenvalues --   50.54656  50.59556  50.62986 185.52086 217.21240
 Alpha virt. eigenvalues --  982.31198
  Beta  occ. eigenvalues -- -325.37762-102.75293 -39.72229 -34.79653 -34.79206
  Beta  occ. eigenvalues --  -34.78783 -19.77944 -19.76194 -19.73687 -19.71444
  Beta  occ. eigenvalues --  -19.69336 -19.69155 -14.85200 -14.85068 -10.79009
  Beta  occ. eigenvalues --  -10.76641 -10.68698 -10.66361 -10.60183 -10.59135
  Beta  occ. eigenvalues --   -9.82965  -7.47845  -7.47759  -7.47726  -4.71502
  Beta  occ. eigenvalues --   -3.14013  -3.13287  -3.12440  -1.32559  -1.30669
  Beta  occ. eigenvalues --   -1.22292  -1.20856  -1.16707  -1.16664  -1.07886
  Beta  occ. eigenvalues --   -1.03612  -0.92374  -0.90281  -0.86794  -0.81485
  Beta  occ. eigenvalues --   -0.80130  -0.73429  -0.73221  -0.67552  -0.65180
  Beta  occ. eigenvalues --   -0.64200  -0.63780  -0.63136  -0.62399  -0.60734
  Beta  occ. eigenvalues --   -0.59945  -0.58427  -0.57713  -0.56496  -0.55762
  Beta  occ. eigenvalues --   -0.54404  -0.52597  -0.52288  -0.51999  -0.51469
  Beta  occ. eigenvalues --   -0.50742  -0.50054  -0.49603  -0.49057  -0.48460
  Beta  occ. eigenvalues --   -0.47505  -0.47273  -0.46805  -0.45252  -0.44953
  Beta  occ. eigenvalues --   -0.43981  -0.43358  -0.42624  -0.41586  -0.41279
  Beta  occ. eigenvalues --   -0.40981  -0.39881  -0.37354  -0.34948  -0.34566
  Beta virt. eigenvalues --   -0.03976  -0.00715  -0.00305   0.01088   0.01407
  Beta virt. eigenvalues --    0.01636   0.02478   0.03481   0.03598   0.03876
  Beta virt. eigenvalues --    0.03975   0.04752   0.05044   0.05644   0.06379
  Beta virt. eigenvalues --    0.06624   0.07275   0.07465   0.07999   0.08411
  Beta virt. eigenvalues --    0.08823   0.09375   0.09728   0.10136   0.10741
  Beta virt. eigenvalues --    0.11059   0.11469   0.11764   0.12398   0.12615
  Beta virt. eigenvalues --    0.12876   0.13397   0.13668   0.13893   0.14297
  Beta virt. eigenvalues --    0.14635   0.15097   0.15404   0.15629   0.15877
  Beta virt. eigenvalues --    0.15990   0.16194   0.16623   0.17101   0.17312
  Beta virt. eigenvalues --    0.17663   0.18148   0.18539   0.18781   0.19150
  Beta virt. eigenvalues --    0.19477   0.20086   0.20446   0.20473   0.21368
  Beta virt. eigenvalues --    0.21761   0.22390   0.22567   0.22749   0.23317
  Beta virt. eigenvalues --    0.23442   0.23703   0.24060   0.24278   0.24894
  Beta virt. eigenvalues --    0.25211   0.25602   0.25874   0.26354   0.26898
  Beta virt. eigenvalues --    0.27063   0.27665   0.27867   0.28719   0.29138
  Beta virt. eigenvalues --    0.29343   0.30161   0.30316   0.30689   0.31211
  Beta virt. eigenvalues --    0.31365   0.31527   0.32333   0.32888   0.33359
  Beta virt. eigenvalues --    0.33550   0.34287   0.34861   0.35365   0.35666
  Beta virt. eigenvalues --    0.36002   0.36658   0.37017   0.37647   0.37838
  Beta virt. eigenvalues --    0.38196   0.39064   0.39209   0.39809   0.40442
  Beta virt. eigenvalues --    0.40753   0.41367   0.42022   0.42446   0.42986
  Beta virt. eigenvalues --    0.44442   0.45189   0.45519   0.45787   0.46690
  Beta virt. eigenvalues --    0.47789   0.48184   0.49197   0.49806   0.51171
  Beta virt. eigenvalues --    0.51466   0.52756   0.53383   0.53646   0.54444
  Beta virt. eigenvalues --    0.55485   0.55755   0.56102   0.58047   0.59000
  Beta virt. eigenvalues --    0.59739   0.59765   0.61493   0.62578   0.63046
  Beta virt. eigenvalues --    0.63854   0.64329   0.64824   0.65333   0.66200
  Beta virt. eigenvalues --    0.66773   0.67857   0.68656   0.69916   0.70810
  Beta virt. eigenvalues --    0.71282   0.71471   0.72183   0.73093   0.73759
  Beta virt. eigenvalues --    0.74731   0.74804   0.75487   0.76190   0.77495
  Beta virt. eigenvalues --    0.78404   0.79246   0.79979   0.80379   0.81639
  Beta virt. eigenvalues --    0.82005   0.83439   0.84387   0.84896   0.86309
  Beta virt. eigenvalues --    0.86996   0.89089   0.92728   0.93842   0.94446
  Beta virt. eigenvalues --    0.98148   0.98304   0.99298   1.01417   1.04571
  Beta virt. eigenvalues --    1.05036   1.06141   1.06668   1.07977   1.09018
  Beta virt. eigenvalues --    1.10013   1.10451   1.12325   1.12916   1.14229
  Beta virt. eigenvalues --    1.15887   1.15952   1.17816   1.19383   1.19616
  Beta virt. eigenvalues --    1.20473   1.21120   1.22374   1.22638   1.23964
  Beta virt. eigenvalues --    1.24764   1.25855   1.26473   1.28473   1.29751
  Beta virt. eigenvalues --    1.30823   1.31936   1.32398   1.34931   1.35953
  Beta virt. eigenvalues --    1.37142   1.37852   1.38824   1.39500   1.39963
  Beta virt. eigenvalues --    1.41570   1.42462   1.44775   1.45264   1.48112
  Beta virt. eigenvalues --    1.48471   1.49174   1.49745   1.52698   1.53993
  Beta virt. eigenvalues --    1.55315   1.55721   1.56253   1.57666   1.59020
  Beta virt. eigenvalues --    1.59430   1.60552   1.61022   1.63885   1.64893
  Beta virt. eigenvalues --    1.65240   1.65605   1.66935   1.68705   1.69440
  Beta virt. eigenvalues --    1.70019   1.71177   1.72052   1.72999   1.73353
  Beta virt. eigenvalues --    1.74613   1.75217   1.76198   1.77375   1.78055
  Beta virt. eigenvalues --    1.79096   1.80630   1.81781   1.82671   1.83111
  Beta virt. eigenvalues --    1.84793   1.86478   1.87084   1.88816   1.89217
  Beta virt. eigenvalues --    1.91917   1.92765   1.95512   1.95795   1.99438
  Beta virt. eigenvalues --    2.00162   2.01500   2.02728   2.03918   2.05372
  Beta virt. eigenvalues --    2.05871   2.08043   2.08909   2.10781   2.12075
  Beta virt. eigenvalues --    2.14275   2.14503   2.15737   2.16495   2.17580
  Beta virt. eigenvalues --    2.18159   2.20029   2.21708   2.23460   2.23572
  Beta virt. eigenvalues --    2.24524   2.27624   2.27958   2.29140   2.30527
  Beta virt. eigenvalues --    2.33581   2.34876   2.37825   2.39447   2.40528
  Beta virt. eigenvalues --    2.42756   2.44812   2.46843   2.47961   2.48630
  Beta virt. eigenvalues --    2.52027   2.56133   2.56782   2.60381   2.61398
  Beta virt. eigenvalues --    2.62283   2.63224   2.64439   2.65511   2.65710
  Beta virt. eigenvalues --    2.67755   2.68180   2.69034   2.69527   2.70199
  Beta virt. eigenvalues --    2.71767   2.73033   2.73238   2.74377   2.77152
  Beta virt. eigenvalues --    2.79118   2.79527   2.79628   2.80013   2.81550
  Beta virt. eigenvalues --    2.83367   2.83513   2.85958   2.90236   2.91890
  Beta virt. eigenvalues --    2.94149   2.94816   2.95385   2.98404   3.01055
  Beta virt. eigenvalues --    3.02708   3.03888   3.05780   3.06327   3.08900
  Beta virt. eigenvalues --    3.10314   3.13445   3.15666   3.16737   3.17628
  Beta virt. eigenvalues --    3.18007   3.23057   3.23544   3.24745   3.26157
  Beta virt. eigenvalues --    3.28756   3.28938   3.30898   3.31909   3.32425
  Beta virt. eigenvalues --    3.34664   3.36195   3.39630   3.41085   3.42999
  Beta virt. eigenvalues --    3.45612   3.46401   3.48845   3.49500   3.51708
  Beta virt. eigenvalues --    3.58232   3.70386   3.72736   3.76036   3.78317
  Beta virt. eigenvalues --    3.85659   3.87456   3.88434   3.93546   3.94096
  Beta virt. eigenvalues --    3.95872   3.96126   4.00275   4.01766   4.02113
  Beta virt. eigenvalues --    4.02928   4.06502   4.07293   4.11150   4.12487
  Beta virt. eigenvalues --    4.14510   4.15192   4.17042   4.19697   4.21115
  Beta virt. eigenvalues --    4.23544   4.24884   4.30867   4.33686   4.37924
  Beta virt. eigenvalues --    4.40499   4.51415   4.71429   4.87651   4.88938
  Beta virt. eigenvalues --    5.00681   5.16475   5.18618   5.21675   5.22479
  Beta virt. eigenvalues --    5.25780   5.31037   5.45054   5.48078   5.57949
  Beta virt. eigenvalues --    5.60017   5.64948   5.67120   5.84223   5.86438
  Beta virt. eigenvalues --    5.87729   5.88471   6.13122   6.13920   7.66551
  Beta virt. eigenvalues --    7.68483   7.70603   7.81811   7.92049  10.14683
  Beta virt. eigenvalues --   10.21663  10.25592  10.32344  24.20656  24.21470
  Beta virt. eigenvalues --   24.22157  24.28076  24.39533  24.40245  26.37554
  Beta virt. eigenvalues --   26.54263  26.90409  33.01654  36.09381  36.12238
  Beta virt. eigenvalues --   43.78648  43.80883  43.86485  50.47918  50.50160
  Beta virt. eigenvalues --   50.52133  50.54656  50.59657  50.62996 185.53087
  Beta virt. eigenvalues --  217.21295 982.31387
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    8.290934  -3.427027   0.032772  -0.002906  -0.034618   0.034781
     2  C   -3.427027  11.240722  -0.625705  -0.028262   0.097059  -0.147616
     3  C    0.032772  -0.625705   6.162277   0.383192   0.309103   0.466075
     4  H   -0.002906  -0.028262   0.383192   0.534492  -0.031177  -0.027831
     5  H   -0.034618   0.097059   0.309103  -0.031177   0.506311  -0.029256
     6  H    0.034781  -0.147616   0.466075  -0.027831  -0.029256   0.513083
     7  N    0.449847  -0.634285  -0.094098  -0.025957  -0.014306   0.041084
     8  H   -0.002270   0.362682  -0.067646  -0.004365   0.005309  -0.014300
     9  H    0.050633  -0.076905   0.015552   0.002622  -0.000104  -0.001102
    10  H    0.003717  -0.037290   0.024656  -0.008194   0.004093   0.002092
    11  O    0.334260  -0.064731  -0.030566   0.001747  -0.007276   0.004129
    12  H    0.061692  -0.078683   0.010109  -0.000560   0.000942  -0.000544
    13  O    0.246052   0.074070   0.015025  -0.002123   0.002614  -0.001238
    14  H    0.004905  -0.005372   0.000271   0.000014   0.000045  -0.000002
    15  C    0.105626  -0.066828   0.000931  -0.000198  -0.001376   0.000782
    16  O   -0.017915   0.055648  -0.006479   0.000317  -0.000315   0.000061
    17  H    0.010644  -0.009780   0.001341   0.000222   0.000042   0.000010
    18  H   -0.014647  -0.001554  -0.003692   0.000159   0.000253  -0.000178
    19  H    0.002180   0.000618   0.000520   0.000030  -0.000118   0.000009
    20  C   -0.074353   0.188595  -0.016635  -0.000122  -0.003045   0.000653
    21  H   -0.012439   0.013432  -0.003477  -0.000223  -0.000114   0.000113
    22  N    0.217649  -0.132826   0.013877   0.000804  -0.000510   0.000685
    23  C   -0.090778  -0.022553   0.017311  -0.000018   0.003881  -0.001598
    24  H   -0.000244   0.001452  -0.000242   0.000063   0.000058  -0.000021
    25  O    0.003815  -0.003241   0.000243   0.000021  -0.000017   0.000000
    26  H   -0.002986   0.002095  -0.000210  -0.000028   0.000090  -0.000025
    27  O   -0.009417   0.009397  -0.000353   0.000938   0.000001  -0.000300
    28  O    0.013133  -0.007492   0.000141  -0.000029  -0.000021   0.000069
    29  Cu  -1.253506   0.249970   0.011352   0.026860  -0.001366  -0.032834
    30  Cl   0.558786  -0.424671   0.018668  -0.003368   0.000636   0.005520
    31  H    0.006331  -0.002028  -0.000931  -0.000604   0.000450   0.000142
    32  H    0.003340  -0.008120   0.000725   0.000238   0.000091  -0.000026
    33  H   -0.000433  -0.010336  -0.001343   0.000476   0.000076  -0.000279
    34  H    0.005108  -0.000044   0.000383  -0.000017   0.000003   0.000029
               7          8          9         10         11         12
     1  C    0.449847  -0.002270   0.050633   0.003717   0.334260   0.061692
     2  C   -0.634285   0.362682  -0.076905  -0.037290  -0.064731  -0.078683
     3  C   -0.094098  -0.067646   0.015552   0.024656  -0.030566   0.010109
     4  H   -0.025957  -0.004365   0.002622  -0.008194   0.001747  -0.000560
     5  H   -0.014306   0.005309  -0.000104   0.004093  -0.007276   0.000942
     6  H    0.041084  -0.014300  -0.001102   0.002092   0.004129  -0.000544
     7  N    7.148330  -0.030396   0.252766   0.301635  -0.001067   0.003442
     8  H   -0.030396   0.418297  -0.000115   0.001017  -0.010284   0.002081
     9  H    0.252766  -0.000115   0.404496  -0.004472  -0.001607   0.000731
    10  H    0.301635   0.001017  -0.004472   0.371762  -0.001460   0.000092
    11  O   -0.001067  -0.010284  -0.001607  -0.001460   7.777481   0.280908
    12  H    0.003442   0.002081   0.000731   0.000092   0.280908   0.377569
    13  O    0.005543  -0.015557  -0.005541   0.011985  -0.093887  -0.012937
    14  H   -0.000266  -0.000030   0.000223  -0.000221   0.000089   0.000391
    15  C    0.040430  -0.001352   0.001475  -0.000046  -0.003211   0.001721
    16  O   -0.047289  -0.001591   0.010366   0.001289   0.000286   0.000233
    17  H   -0.010292  -0.000900   0.002619   0.000271   0.000099   0.000477
    18  H    0.001181   0.000492  -0.000736  -0.000275  -0.000462  -0.004016
    19  H   -0.001109  -0.000111   0.000370  -0.000023   0.000069   0.000270
    20  C    0.141685  -0.004391  -0.015615   0.002944   0.001866  -0.001273
    21  H    0.005914   0.000251  -0.000461   0.001382  -0.000334  -0.000798
    22  N    0.026698  -0.006790   0.009779   0.003860  -0.002242   0.002877
    23  C   -0.166074   0.005531   0.006061  -0.001281   0.005780   0.001684
    24  H    0.001904   0.000102  -0.001358   0.000049  -0.000009   0.000044
    25  O   -0.004362   0.000177   0.001184  -0.000005  -0.000031   0.000056
    26  H    0.000469   0.000237  -0.000510  -0.000009   0.000058  -0.000012
    27  O   -0.106625   0.000478   0.019157  -0.004973   0.000126   0.000109
    28  O   -0.001154  -0.000355  -0.000002   0.000775  -0.000471   0.000289
    29  Cu  -0.463311   0.081472   0.017542  -0.038365   0.003561  -0.017924
    30  Cl  -0.007130   0.005204   0.021941   0.062457  -0.003728   0.004054
    31  H    0.023727  -0.000142  -0.007652   0.004866  -0.000036   0.000000
    32  H    0.000120   0.000163   0.000006  -0.002548   0.000019   0.000025
    33  H    0.003747  -0.000308   0.000600  -0.003586   0.000784   0.000359
    34  H   -0.000089  -0.000216   0.000012   0.000228  -0.000093   0.000218
              13         14         15         16         17         18
     1  C    0.246052   0.004905   0.105626  -0.017915   0.010644  -0.014647
     2  C    0.074070  -0.005372  -0.066828   0.055648  -0.009780  -0.001554
     3  C    0.015025   0.000271   0.000931  -0.006479   0.001341  -0.003692
     4  H   -0.002123   0.000014  -0.000198   0.000317   0.000222   0.000159
     5  H    0.002614   0.000045  -0.001376  -0.000315   0.000042   0.000253
     6  H   -0.001238  -0.000002   0.000782   0.000061   0.000010  -0.000178
     7  N    0.005543  -0.000266   0.040430  -0.047289  -0.010292   0.001181
     8  H   -0.015557  -0.000030  -0.001352  -0.001591  -0.000900   0.000492
     9  H   -0.005541   0.000223   0.001475   0.010366   0.002619  -0.000736
    10  H    0.011985  -0.000221  -0.000046   0.001289   0.000271  -0.000275
    11  O   -0.093887   0.000089  -0.003211   0.000286   0.000099  -0.000462
    12  H   -0.012937   0.000391   0.001721   0.000233   0.000477  -0.004016
    13  O    8.147709  -0.002339   0.005420   0.005958  -0.000074   0.016981
    14  H   -0.002339   0.510924   0.382774  -0.002221   0.002762  -0.042734
    15  C    0.005420   0.382774   6.429473   0.010687  -0.007268   0.261637
    16  O    0.005958  -0.002221   0.010687   8.104693  -0.004166   0.000301
    17  H   -0.000074   0.002762  -0.007268  -0.004166   0.369207   0.001081
    18  H    0.016981  -0.042734   0.261637   0.000301   0.001081   0.584932
    19  H   -0.000225  -0.021070   0.477953   0.002116   0.000621  -0.050298
    20  C    0.081112  -0.039773   0.216194   0.487316  -0.064110  -0.059250
    21  H    0.000617  -0.002137   0.028096   0.005817  -0.034879  -0.009099
    22  N    0.061255  -0.019916   0.338071   0.071361   0.325583  -0.028421
    23  C   -0.077781   0.029624  -1.394740  -0.216829   0.058911   0.120661
    24  H    0.001057  -0.000928  -0.002389  -0.005538  -0.000753   0.002061
    25  O    0.000240  -0.002001  -0.077483  -0.078959   0.000735   0.002981
    26  H    0.001002  -0.011864  -0.123228  -0.007720  -0.001768   0.021022
    27  O    0.001402  -0.000151  -0.006837   0.002588   0.000487   0.000418
    28  O    0.013901   0.001603  -0.011493   0.000834  -0.014719  -0.000477
    29  Cu  -0.184904   0.019999  -0.168416  -0.071196  -0.013910   0.003984
    30  Cl   0.048420   0.001585   0.018823  -0.022568   0.049155   0.010919
    31  H    0.003835  -0.000161  -0.002100  -0.003313   0.000150   0.001121
    32  H   -0.000392   0.000062  -0.000521  -0.008297   0.000923   0.000153
    33  H   -0.004178   0.001458  -0.005776   0.000931   0.004292   0.001278
    34  H    0.001951  -0.000981   0.001872  -0.000102   0.000627   0.001158
              19         20         21         22         23         24
     1  C    0.002180  -0.074353  -0.012439   0.217649  -0.090778  -0.000244
     2  C    0.000618   0.188595   0.013432  -0.132826  -0.022553   0.001452
     3  C    0.000520  -0.016635  -0.003477   0.013877   0.017311  -0.000242
     4  H    0.000030  -0.000122  -0.000223   0.000804  -0.000018   0.000063
     5  H   -0.000118  -0.003045  -0.000114  -0.000510   0.003881   0.000058
     6  H    0.000009   0.000653   0.000113   0.000685  -0.001598  -0.000021
     7  N   -0.001109   0.141685   0.005914   0.026698  -0.166074   0.001904
     8  H   -0.000111  -0.004391   0.000251  -0.006790   0.005531   0.000102
     9  H    0.000370  -0.015615  -0.000461   0.009779   0.006061  -0.001358
    10  H   -0.000023   0.002944   0.001382   0.003860  -0.001281   0.000049
    11  O    0.000069   0.001866  -0.000334  -0.002242   0.005780  -0.000009
    12  H    0.000270  -0.001273  -0.000798   0.002877   0.001684   0.000044
    13  O   -0.000225   0.081112   0.000617   0.061255  -0.077781   0.001057
    14  H   -0.021070  -0.039773  -0.002137  -0.019916   0.029624  -0.000928
    15  C    0.477953   0.216194   0.028096   0.338071  -1.394740  -0.002389
    16  O    0.002116   0.487316   0.005817   0.071361  -0.216829  -0.005538
    17  H    0.000621  -0.064110  -0.034879   0.325583   0.058911  -0.000753
    18  H   -0.050298  -0.059250  -0.009099  -0.028421   0.120661   0.002061
    19  H    0.509578   0.030209   0.001788   0.034906  -0.147817  -0.001305
    20  C    0.030209   7.720289   0.054055   0.523721  -2.691523   0.032367
    21  H    0.001788   0.054055   0.383898   0.233127  -0.087201  -0.000023
    22  N    0.034906   0.523721   0.233127   7.497664  -0.993343   0.001586
    23  C   -0.147817  -2.691523  -0.087201  -0.993343  10.528998  -0.035001
    24  H   -0.001305   0.032367  -0.000023   0.001586  -0.035001   0.358426
    25  O    0.010770   0.384737   0.000354  -0.011356   0.038436   0.291759
    26  H   -0.019829  -0.131428  -0.001930  -0.109222   0.607710   0.005331
    27  O    0.000132   0.013113  -0.000049  -0.015833   0.003589   0.000924
    28  O    0.000301   0.024453   0.013684   0.071470  -0.034245   0.000117
    29  Cu  -0.025152  -1.148589   0.146547  -1.120462   0.966975  -0.019629
    30  Cl  -0.000484  -0.117320  -0.060297   0.295882   0.031741  -0.000404
    31  H   -0.000022   0.041054   0.001145   0.019455  -0.040541  -0.001059
    32  H   -0.000003  -0.007882  -0.000499  -0.001249   0.008494   0.000506
    33  H    0.000420   0.004607  -0.010837  -0.006665   0.019595   0.000285
    34  H   -0.000049  -0.000677  -0.011001   0.015726   0.001448  -0.000008
              25         26         27         28         29         30
     1  C    0.003815  -0.002986  -0.009417   0.013133  -1.253506   0.558786
     2  C   -0.003241   0.002095   0.009397  -0.007492   0.249970  -0.424671
     3  C    0.000243  -0.000210  -0.000353   0.000141   0.011352   0.018668
     4  H    0.000021  -0.000028   0.000938  -0.000029   0.026860  -0.003368
     5  H   -0.000017   0.000090   0.000001  -0.000021  -0.001366   0.000636
     6  H    0.000000  -0.000025  -0.000300   0.000069  -0.032834   0.005520
     7  N   -0.004362   0.000469  -0.106625  -0.001154  -0.463311  -0.007130
     8  H    0.000177   0.000237   0.000478  -0.000355   0.081472   0.005204
     9  H    0.001184  -0.000510   0.019157  -0.000002   0.017542   0.021941
    10  H   -0.000005  -0.000009  -0.004973   0.000775  -0.038365   0.062457
    11  O   -0.000031   0.000058   0.000126  -0.000471   0.003561  -0.003728
    12  H    0.000056  -0.000012   0.000109   0.000289  -0.017924   0.004054
    13  O    0.000240   0.001002   0.001402   0.013901  -0.184904   0.048420
    14  H   -0.002001  -0.011864  -0.000151   0.001603   0.019999   0.001585
    15  C   -0.077483  -0.123228  -0.006837  -0.011493  -0.168416   0.018823
    16  O   -0.078959  -0.007720   0.002588   0.000834  -0.071196  -0.022568
    17  H    0.000735  -0.001768   0.000487  -0.014719  -0.013910   0.049155
    18  H    0.002981   0.021022   0.000418  -0.000477   0.003984   0.010919
    19  H    0.010770  -0.019829   0.000132   0.000301  -0.025152  -0.000484
    20  C    0.384737  -0.131428   0.013113   0.024453  -1.148589  -0.117320
    21  H    0.000354  -0.001930  -0.000049   0.013684   0.146547  -0.060297
    22  N   -0.011356  -0.109222  -0.015833   0.071470  -1.120462   0.295882
    23  C    0.038436   0.607710   0.003589  -0.034245   0.966975   0.031741
    24  H    0.291759   0.005331   0.000924   0.000117  -0.019629  -0.000404
    25  O    7.650283  -0.002031   0.002169  -0.000061  -0.034591   0.000031
    26  H   -0.002031   0.433281   0.001460  -0.001825   0.013719  -0.002004
    27  O    0.002169   0.001460   8.064988   0.000006   0.081347   0.017967
    28  O   -0.000061  -0.001825   0.000006   7.998673  -0.073671   0.006904
    29  Cu  -0.034591   0.013719   0.081347  -0.073671  33.147939  -1.347153
    30  Cl   0.000031  -0.002004   0.017967   0.006904  -1.347153  18.729695
    31  H   -0.004893  -0.002506   0.261540   0.000466  -0.074519   0.001725
    32  H    0.000572   0.000497   0.237657  -0.000037   0.000307  -0.000238
    33  H    0.000130   0.002257   0.000624   0.313936  -0.003871   0.043201
    34  H   -0.000012   0.000602  -0.000018   0.274904  -0.042716   0.016687
              31         32         33         34
     1  C    0.006331   0.003340  -0.000433   0.005108
     2  C   -0.002028  -0.008120  -0.010336  -0.000044
     3  C   -0.000931   0.000725  -0.001343   0.000383
     4  H   -0.000604   0.000238   0.000476  -0.000017
     5  H    0.000450   0.000091   0.000076   0.000003
     6  H    0.000142  -0.000026  -0.000279   0.000029
     7  N    0.023727   0.000120   0.003747  -0.000089
     8  H   -0.000142   0.000163  -0.000308  -0.000216
     9  H   -0.007652   0.000006   0.000600   0.000012
    10  H    0.004866  -0.002548  -0.003586   0.000228
    11  O   -0.000036   0.000019   0.000784  -0.000093
    12  H    0.000000   0.000025   0.000359   0.000218
    13  O    0.003835  -0.000392  -0.004178   0.001951
    14  H   -0.000161   0.000062   0.001458  -0.000981
    15  C   -0.002100  -0.000521  -0.005776   0.001872
    16  O   -0.003313  -0.008297   0.000931  -0.000102
    17  H    0.000150   0.000923   0.004292   0.000627
    18  H    0.001121   0.000153   0.001278   0.001158
    19  H   -0.000022  -0.000003   0.000420  -0.000049
    20  C    0.041054  -0.007882   0.004607  -0.000677
    21  H    0.001145  -0.000499  -0.010837  -0.011001
    22  N    0.019455  -0.001249  -0.006665   0.015726
    23  C   -0.040541   0.008494   0.019595   0.001448
    24  H   -0.001059   0.000506   0.000285  -0.000008
    25  O   -0.004893   0.000572   0.000130  -0.000012
    26  H   -0.002506   0.000497   0.002257   0.000602
    27  O    0.261540   0.237657   0.000624  -0.000018
    28  O    0.000466  -0.000037   0.313936   0.274904
    29  Cu  -0.074519   0.000307  -0.003871  -0.042716
    30  Cl   0.001725  -0.000238   0.043201   0.016687
    31  H    0.448991   0.008746  -0.000501   0.000043
    32  H    0.008746   0.423213   0.000407  -0.000005
    33  H   -0.000501   0.000407   0.445125  -0.015972
    34  H    0.000043  -0.000005  -0.015972   0.418982
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.120981   0.133851  -0.023083   0.000967   0.000639  -0.003295
     2  C    0.133851  -0.169682   0.026121  -0.001154  -0.000176   0.005494
     3  C   -0.023083   0.026121   0.008357   0.001033  -0.000613  -0.003147
     4  H    0.000967  -0.001154   0.001033  -0.000247  -0.000003   0.000178
     5  H    0.000639  -0.000176  -0.000613  -0.000003  -0.000019   0.000083
     6  H   -0.003295   0.005494  -0.003147   0.000178   0.000083   0.000729
     7  N   -0.029650   0.024742  -0.003773   0.000656  -0.000026  -0.000685
     8  H    0.005615  -0.004311   0.000182  -0.000337   0.000020   0.000556
     9  H   -0.001491   0.004971  -0.002613  -0.000163   0.000095   0.000088
    10  H   -0.000993   0.003119  -0.001795   0.000024   0.000051   0.000014
    11  O    0.004591  -0.003596  -0.000688  -0.000001   0.000007   0.000010
    12  H   -0.003738   0.003996  -0.000599   0.000006   0.000016  -0.000094
    13  O    0.007509  -0.006576  -0.001102   0.000014   0.000045   0.000088
    14  H   -0.000172   0.000113   0.000001   0.000000   0.000000  -0.000001
    15  C    0.001587  -0.001193  -0.000425  -0.000009   0.000033   0.000017
    16  O    0.006192  -0.006095  -0.000940  -0.000044   0.000082   0.000049
    17  H   -0.000797   0.000946  -0.000174  -0.000003   0.000008  -0.000001
    18  H    0.000900  -0.000842  -0.000124   0.000001   0.000017   0.000009
    19  H    0.000051   0.000001  -0.000002  -0.000001   0.000000   0.000002
    20  C   -0.000288  -0.000242   0.000932   0.000029  -0.000087  -0.000028
    21  H    0.001842  -0.001613   0.000057   0.000002   0.000000   0.000002
    22  N   -0.020640   0.019276  -0.000720   0.000028  -0.000001  -0.000068
    23  C   -0.001340   0.001209   0.001031  -0.000016  -0.000050  -0.000004
    24  H    0.000038  -0.000012  -0.000012  -0.000001  -0.000001   0.000001
    25  O    0.000237  -0.000208  -0.000062  -0.000001   0.000008   0.000002
    26  H    0.000206  -0.000166   0.000034   0.000000  -0.000002   0.000000
    27  O    0.000708  -0.000797  -0.000345  -0.000011   0.000017   0.000009
    28  O   -0.000736   0.000418  -0.000073   0.000001   0.000003  -0.000001
    29  Cu   0.034044  -0.019899   0.008491  -0.000943  -0.000407   0.000679
    30  Cl   0.002662  -0.003132  -0.006973   0.000046   0.000272   0.000091
    31  H   -0.000602   0.000584  -0.000163   0.000025   0.000007  -0.000009
    32  H   -0.000062   0.000100  -0.000034   0.000002   0.000002   0.000000
    33  H   -0.001019   0.000965   0.000358   0.000001  -0.000016  -0.000016
    34  H    0.000135  -0.000107  -0.000038   0.000000   0.000002   0.000001
               7          8          9         10         11         12
     1  C   -0.029650   0.005615  -0.001491  -0.000993   0.004591  -0.003738
     2  C    0.024742  -0.004311   0.004971   0.003119  -0.003596   0.003996
     3  C   -0.003773   0.000182  -0.002613  -0.001795  -0.000688  -0.000599
     4  H    0.000656  -0.000337  -0.000163   0.000024  -0.000001   0.000006
     5  H   -0.000026   0.000020   0.000095   0.000051   0.000007   0.000016
     6  H   -0.000685   0.000556   0.000088   0.000014   0.000010  -0.000094
     7  N    0.097549   0.002985   0.000967  -0.002151  -0.000110  -0.000340
     8  H    0.002985  -0.001192  -0.000179   0.000062  -0.000050   0.000091
     9  H    0.000967  -0.000179  -0.002523   0.000351   0.000094  -0.000042
    10  H   -0.002151   0.000062   0.000351  -0.002570   0.000022  -0.000006
    11  O   -0.000110  -0.000050   0.000094   0.000022   0.000343   0.000272
    12  H   -0.000340   0.000091  -0.000042  -0.000006   0.000272  -0.000407
    13  O   -0.004283   0.000220   0.000506   0.000198  -0.000238   0.000262
    14  H    0.000028   0.000001  -0.000012  -0.000002   0.000000  -0.000009
    15  C   -0.000286  -0.000064  -0.000026   0.000100   0.000151   0.000025
    16  O   -0.009120  -0.000111   0.000873   0.000511   0.000080   0.000076
    17  H   -0.000310   0.000003  -0.000053   0.000051   0.000021  -0.000019
    18  H   -0.000552   0.000013   0.000081   0.000032   0.000057   0.000050
    19  H    0.000096  -0.000007  -0.000012   0.000003  -0.000002  -0.000002
    20  C    0.001588   0.000044  -0.000077  -0.000336  -0.000029   0.000019
    21  H   -0.000308   0.000017   0.000074   0.000035  -0.000008   0.000052
    22  N    0.002438   0.000252  -0.000733  -0.000550   0.000186  -0.000352
    23  C    0.002337  -0.000059  -0.000110  -0.000015  -0.000315  -0.000073
    24  H   -0.000038   0.000000   0.000030   0.000000   0.000000   0.000001
    25  O   -0.000111  -0.000003   0.000051   0.000025   0.000003   0.000004
    26  H   -0.000005  -0.000001   0.000024  -0.000006  -0.000005   0.000004
    27  O   -0.001322  -0.000021   0.000220   0.000407   0.000002   0.000004
    28  O   -0.000106   0.000018  -0.000006   0.000007   0.000035  -0.000025
    29  Cu   0.020182  -0.004825  -0.004372  -0.002939  -0.001430   0.000737
    30  Cl  -0.023650   0.001050   0.001039   0.002695   0.000642   0.000006
    31  H   -0.000764   0.000059   0.000054  -0.000067   0.000007  -0.000002
    32  H   -0.000102   0.000007  -0.000024  -0.000032   0.000000   0.000000
    33  H    0.000666   0.000010  -0.000037  -0.000093  -0.000118  -0.000026
    34  H   -0.000056  -0.000004   0.000001   0.000011   0.000018   0.000004
              13         14         15         16         17         18
     1  C    0.007509  -0.000172   0.001587   0.006192  -0.000797   0.000900
     2  C   -0.006576   0.000113  -0.001193  -0.006095   0.000946  -0.000842
     3  C   -0.001102   0.000001  -0.000425  -0.000940  -0.000174  -0.000124
     4  H    0.000014   0.000000  -0.000009  -0.000044  -0.000003   0.000001
     5  H    0.000045   0.000000   0.000033   0.000082   0.000008   0.000017
     6  H    0.000088  -0.000001   0.000017   0.000049  -0.000001   0.000009
     7  N   -0.004283   0.000028  -0.000286  -0.009120  -0.000310  -0.000552
     8  H    0.000220   0.000001  -0.000064  -0.000111   0.000003   0.000013
     9  H    0.000506  -0.000012  -0.000026   0.000873  -0.000053   0.000081
    10  H    0.000198  -0.000002   0.000100   0.000511   0.000051   0.000032
    11  O   -0.000238   0.000000   0.000151   0.000080   0.000021   0.000057
    12  H    0.000262  -0.000009   0.000025   0.000076  -0.000019   0.000050
    13  O    0.004046  -0.000060   0.001039   0.002505   0.000227   0.000260
    14  H   -0.000060  -0.000040  -0.000744  -0.000083  -0.000086  -0.000054
    15  C    0.001039  -0.000744   0.004323   0.003900   0.000372   0.001448
    16  O    0.002505  -0.000083   0.003900   0.071679   0.000898   0.000593
    17  H    0.000227  -0.000086   0.000372   0.000898  -0.002782   0.000248
    18  H    0.000260  -0.000054   0.001448   0.000593   0.000248  -0.000043
    19  H    0.000037  -0.000046   0.000444  -0.000003  -0.000033   0.000221
    20  C   -0.000501   0.000193   0.001842  -0.004004  -0.000464  -0.000952
    21  H    0.000081   0.000030   0.000832   0.000044   0.000864  -0.000166
    22  N   -0.001839  -0.000276   0.001148  -0.008463  -0.004497   0.000560
    23  C   -0.001490   0.000756  -0.013490  -0.010741  -0.000464  -0.000989
    24  H    0.000017   0.000006   0.000230   0.000139   0.000017  -0.000005
    25  O    0.000072  -0.000020   0.001257   0.001147   0.000151   0.000203
    26  H   -0.000042   0.000154  -0.001307  -0.000598   0.000119  -0.000326
    27  O    0.000044  -0.000004   0.000160   0.001814   0.000202   0.000040
    28  O    0.000164  -0.000038   0.000209   0.000097   0.000014   0.000152
    29  Cu  -0.004407   0.000540  -0.004931  -0.035166  -0.000120  -0.002135
    30  Cl   0.005934  -0.000171   0.004123   0.008845   0.002586   0.001147
    31  H    0.000006  -0.000002   0.000168  -0.000016   0.000026   0.000004
    32  H    0.000006   0.000000   0.000007   0.000086  -0.000003   0.000001
    33  H   -0.000740   0.000075  -0.000936  -0.000724  -0.000432  -0.000302
    34  H    0.000099  -0.000028   0.000220   0.000074   0.000089   0.000057
              19         20         21         22         23         24
     1  C    0.000051  -0.000288   0.001842  -0.020640  -0.001340   0.000038
     2  C    0.000001  -0.000242  -0.001613   0.019276   0.001209  -0.000012
     3  C   -0.000002   0.000932   0.000057  -0.000720   0.001031  -0.000012
     4  H   -0.000001   0.000029   0.000002   0.000028  -0.000016  -0.000001
     5  H    0.000000  -0.000087   0.000000  -0.000001  -0.000050  -0.000001
     6  H    0.000002  -0.000028   0.000002  -0.000068  -0.000004   0.000001
     7  N    0.000096   0.001588  -0.000308   0.002438   0.002337  -0.000038
     8  H   -0.000007   0.000044   0.000017   0.000252  -0.000059   0.000000
     9  H   -0.000012  -0.000077   0.000074  -0.000733  -0.000110   0.000030
    10  H    0.000003  -0.000336   0.000035  -0.000550  -0.000015   0.000000
    11  O   -0.000002  -0.000029  -0.000008   0.000186  -0.000315   0.000000
    12  H   -0.000002   0.000019   0.000052  -0.000352  -0.000073   0.000001
    13  O    0.000037  -0.000501   0.000081  -0.001839  -0.001490   0.000017
    14  H   -0.000046   0.000193   0.000030  -0.000276   0.000756   0.000006
    15  C    0.000444   0.001842   0.000832   0.001148  -0.013490   0.000230
    16  O   -0.000003  -0.004004   0.000044  -0.008463  -0.010741   0.000139
    17  H   -0.000033  -0.000464   0.000864  -0.004497  -0.000464   0.000017
    18  H    0.000221  -0.000952  -0.000166   0.000560  -0.000989  -0.000005
    19  H    0.000001   0.000490   0.000043  -0.000016  -0.001223   0.000028
    20  C    0.000490   0.004968  -0.000377   0.005422  -0.002320  -0.000132
    21  H    0.000043  -0.000377  -0.003780   0.003981  -0.000784  -0.000003
    22  N   -0.000016   0.005422   0.003981   0.079391  -0.004939   0.000028
    23  C   -0.001223  -0.002320  -0.000784  -0.004939   0.027726  -0.000286
    24  H    0.000028  -0.000132  -0.000003   0.000028  -0.000286  -0.000228
    25  O   -0.000046  -0.001042   0.000028  -0.000011  -0.003639   0.000213
    26  H    0.000078  -0.000276  -0.000328   0.000537   0.003632  -0.000055
    27  O   -0.000001  -0.000797   0.000021  -0.000240  -0.000388   0.000008
    28  O   -0.000002  -0.000123   0.000925  -0.001987  -0.000203   0.000001
    29  Cu  -0.000066   0.001009  -0.006259   0.027173   0.014623  -0.000245
    30  Cl   0.000010  -0.006123   0.001965  -0.026454  -0.005618   0.000020
    31  H    0.000011   0.000072   0.000009  -0.000435  -0.000032   0.000008
    32  H    0.000000   0.000015  -0.000004  -0.000019   0.000003   0.000000
    33  H    0.000008   0.000513  -0.000553   0.001928   0.001257  -0.000005
    34  H    0.000001  -0.000064   0.000015  -0.000003  -0.000262   0.000001
              25         26         27         28         29         30
     1  C    0.000237   0.000206   0.000708  -0.000736   0.034044   0.002662
     2  C   -0.000208  -0.000166  -0.000797   0.000418  -0.019899  -0.003132
     3  C   -0.000062   0.000034  -0.000345  -0.000073   0.008491  -0.006973
     4  H   -0.000001   0.000000  -0.000011   0.000001  -0.000943   0.000046
     5  H    0.000008  -0.000002   0.000017   0.000003  -0.000407   0.000272
     6  H    0.000002   0.000000   0.000009  -0.000001   0.000679   0.000091
     7  N   -0.000111  -0.000005  -0.001322  -0.000106   0.020182  -0.023650
     8  H   -0.000003  -0.000001  -0.000021   0.000018  -0.004825   0.001050
     9  H    0.000051   0.000024   0.000220  -0.000006  -0.004372   0.001039
    10  H    0.000025  -0.000006   0.000407   0.000007  -0.002939   0.002695
    11  O    0.000003  -0.000005   0.000002   0.000035  -0.001430   0.000642
    12  H    0.000004   0.000004   0.000004  -0.000025   0.000737   0.000006
    13  O    0.000072  -0.000042   0.000044   0.000164  -0.004407   0.005934
    14  H   -0.000020   0.000154  -0.000004  -0.000038   0.000540  -0.000171
    15  C    0.001257  -0.001307   0.000160   0.000209  -0.004931   0.004123
    16  O    0.001147  -0.000598   0.001814   0.000097  -0.035166   0.008845
    17  H    0.000151   0.000119   0.000202   0.000014  -0.000120   0.002586
    18  H    0.000203  -0.000326   0.000040   0.000152  -0.002135   0.001147
    19  H   -0.000046   0.000078  -0.000001  -0.000002  -0.000066   0.000010
    20  C   -0.001042  -0.000276  -0.000797  -0.000123   0.001009  -0.006123
    21  H    0.000028  -0.000328   0.000021   0.000925  -0.006259   0.001965
    22  N   -0.000011   0.000537  -0.000240  -0.001987   0.027173  -0.026454
    23  C   -0.003639   0.003632  -0.000388  -0.000203   0.014623  -0.005618
    24  H    0.000213  -0.000055   0.000008   0.000001  -0.000245   0.000020
    25  O    0.003056  -0.000372   0.000071   0.000004  -0.000555   0.000286
    26  H   -0.000372   0.000347  -0.000026   0.000016  -0.001090  -0.000269
    27  O    0.000071  -0.000026   0.000059   0.000007  -0.003740   0.003355
    28  O    0.000004   0.000016   0.000007  -0.000993  -0.000395   0.002677
    29  Cu  -0.000555  -0.001090  -0.003740  -0.000395   0.837268  -0.081906
    30  Cl   0.000286  -0.000269   0.003355   0.002677  -0.081906   0.184978
    31  H    0.000049  -0.000023   0.000038   0.000001   0.001224  -0.000006
    32  H    0.000007  -0.000001   0.000335   0.000001   0.000209  -0.000057
    33  H   -0.000053   0.000079  -0.000101  -0.000309   0.007717  -0.008839
    34  H    0.000007  -0.000019   0.000008   0.000333  -0.001232   0.001006
              31         32         33         34
     1  C   -0.000602  -0.000062  -0.001019   0.000135
     2  C    0.000584   0.000100   0.000965  -0.000107
     3  C   -0.000163  -0.000034   0.000358  -0.000038
     4  H    0.000025   0.000002   0.000001   0.000000
     5  H    0.000007   0.000002  -0.000016   0.000002
     6  H   -0.000009   0.000000  -0.000016   0.000001
     7  N   -0.000764  -0.000102   0.000666  -0.000056
     8  H    0.000059   0.000007   0.000010  -0.000004
     9  H    0.000054  -0.000024  -0.000037   0.000001
    10  H   -0.000067  -0.000032  -0.000093   0.000011
    11  O    0.000007   0.000000  -0.000118   0.000018
    12  H   -0.000002   0.000000  -0.000026   0.000004
    13  O    0.000006   0.000006  -0.000740   0.000099
    14  H   -0.000002   0.000000   0.000075  -0.000028
    15  C    0.000168   0.000007  -0.000936   0.000220
    16  O   -0.000016   0.000086  -0.000724   0.000074
    17  H    0.000026  -0.000003  -0.000432   0.000089
    18  H    0.000004   0.000001  -0.000302   0.000057
    19  H    0.000011   0.000000   0.000008   0.000001
    20  C    0.000072   0.000015   0.000513  -0.000064
    21  H    0.000009  -0.000004  -0.000553   0.000015
    22  N   -0.000435  -0.000019   0.001928  -0.000003
    23  C   -0.000032   0.000003   0.001257  -0.000262
    24  H    0.000008   0.000000  -0.000005   0.000001
    25  O    0.000049   0.000007  -0.000053   0.000007
    26  H   -0.000023  -0.000001   0.000079  -0.000019
    27  O    0.000038   0.000335  -0.000101   0.000008
    28  O    0.000001   0.000001  -0.000309   0.000333
    29  Cu   0.001224   0.000209   0.007717  -0.001232
    30  Cl  -0.000006  -0.000057  -0.008839   0.001006
    31  H   -0.000199  -0.000113  -0.000024   0.000004
    32  H   -0.000113  -0.000465   0.000000   0.000000
    33  H   -0.000024   0.000000   0.001877  -0.000548
    34  H    0.000004   0.000000  -0.000548   0.000044
 Mulliken charges and spin densities:
               1          2
     1  C    0.507335  -0.007110
     2  C   -0.480389   0.006107
     3  C   -0.633148  -0.000901
     4  H    0.183786   0.000078
     5  H    0.192560   0.000005
     6  H    0.187833   0.000756
     7  N    0.159286   0.076487
     8  H    0.277624   0.000040
     9  H    0.298044  -0.002953
    10  H    0.303576  -0.003838
    11  O   -0.189768  -0.000048
    12  H    0.366373  -0.000108
    13  O   -0.344974   0.002100
    14  H    0.195437   0.000047
    15  C   -0.448704   0.000224
    16  O   -0.266305   0.023577
    17  H    0.332361  -0.003395
    18  H    0.183066  -0.000397
    19  H    0.194754   0.000062
    20  C    0.427016  -0.001126
    21  H    0.345580  -0.003262
    22  N   -0.317201   0.070106
    23  C   -0.455107   0.003722
    24  H    0.370822  -0.000233
    25  O   -0.169651   0.000754
    26  H    0.329303   0.000314
    27  O   -0.576060  -0.000262
    28  O   -0.589609   0.000087
    29  Cu   0.364510   0.776833
    30  Cl  -0.960638   0.062239
    31  H    0.317220  -0.000099
    32  H    0.343554  -0.000133
    33  H    0.219498   0.000561
    34  H    0.332019  -0.000231
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.507335  -0.007110
     2  C   -0.202765   0.006148
     3  C   -0.068970  -0.000062
     7  N    0.760905   0.069696
    11  O    0.176604  -0.000156
    13  O   -0.344974   0.002100
    15  C    0.124553  -0.000065
    16  O   -0.266305   0.023577
    20  C    0.427016  -0.001126
    22  N    0.360740   0.063448
    23  C   -0.125804   0.004036
    25  O    0.201171   0.000521
    27  O    0.084714  -0.000494
    28  O   -0.038093   0.000417
    29  Cu   0.364510   0.776833
    30  Cl  -0.960638   0.062239
 APT charges:
               1
     1  C    1.569045
     2  C    0.289509
     3  C    0.036551
     4  H    0.007238
     5  H   -0.002422
     6  H    0.020180
     7  N   -0.678588
     8  H    0.033868
     9  H    0.239877
    10  H    0.269282
    11  O   -0.962691
    12  H    0.416566
    13  O   -1.182790
    14  H    0.021203
    15  C    0.007563
    16  O   -1.241402
    17  H    0.212665
    18  H    0.033508
    19  H    0.036625
    20  C    1.620788
    21  H    0.390130
    22  N   -0.732004
    23  C    0.313954
    24  H    0.438845
    25  O   -0.980625
    26  H    0.018622
    27  O   -0.795630
    28  O   -0.862721
    29  Cu   1.810316
    30  Cl  -0.953131
    31  H    0.421859
    32  H    0.350383
    33  H    0.479417
    34  H    0.354010
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.569045
     2  C    0.323378
     3  C    0.061546
     7  N   -0.169429
    11  O   -0.546124
    13  O   -1.182790
    15  C    0.098899
    16  O   -1.241402
    20  C    1.620788
    22  N   -0.129209
    23  C    0.332576
    25  O   -0.541780
    27  O   -0.023388
    28  O   -0.029294
    29  Cu   1.810316
    30  Cl  -0.953131
 Electronic spatial extent (au):  <R**2>=           4754.5267
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.7828    Y=             -8.2755    Z=             -3.9340  Tot=             10.3361
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -68.5199   YY=            -78.7787   ZZ=           -100.1291
   XY=              3.2410   XZ=              6.6060   YZ=            -12.4698
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             13.9560   YY=              3.6972   ZZ=            -17.6532
   XY=              3.2410   XZ=              6.6060   YZ=            -12.4698
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             33.8558  YYY=            -16.0943  ZZZ=            -18.7843  XYY=             47.1330
  XXY=            -28.2009  XXZ=             -6.6966  XZZ=              7.6836  YZZ=            -38.8766
  YYZ=              9.0007  XYZ=             15.5627
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2567.1835 YYYY=           -996.5575 ZZZZ=          -1160.0677 XXXY=             30.2842
 XXXZ=             -1.7199 YYYX=            -49.7121 YYYZ=            -68.3750 ZZZX=            111.0483
 ZZZY=           -208.1453 XXYY=           -630.9942 XXZZ=           -630.0909 YYZZ=           -426.8954
 XXYZ=            -41.3929 YYXZ=             30.4530 ZZXY=            -32.3858
 N-N= 1.970964094996D+03 E-N=-1.081678688482D+04  KE= 2.896365080297D+03
  Exact polarizability: 191.559   1.279 176.137 -11.067   2.516 171.259
 Approx polarizability: 165.398  -0.142 153.833  -8.952   1.035 151.180
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00010       0.10708       0.03821       0.03572
     2  C(13)             -0.00223      -2.50921      -0.89535      -0.83698
     3  C(13)              0.00208       2.33791       0.83423       0.77984
     4  H(1)               0.00004       0.18694       0.06671       0.06236
     5  H(1)              -0.00003      -0.13220      -0.04717      -0.04410
     6  H(1)               0.00036       1.60599       0.57306       0.53570
     7  N(14)              0.06665      21.53588       7.68454       7.18360
     8  H(1)               0.00004       0.18800       0.06708       0.06271
     9  H(1)              -0.00093      -4.16200      -1.48510      -1.38829
    10  H(1)              -0.00149      -6.67409      -2.38148      -2.22624
    11  O(17)             -0.00036       0.21627       0.07717       0.07214
    12  H(1)               0.00002       0.10076       0.03595       0.03361
    13  O(17)              0.00358      -2.16818      -0.77366      -0.72323
    14  H(1)               0.00004       0.18525       0.06610       0.06179
    15  C(13)             -0.00013      -0.14215      -0.05072      -0.04742
    16  O(17)              0.05460     -33.09687     -11.80978     -11.03993
    17  H(1)              -0.00146      -6.54109      -2.33402      -2.18187
    18  H(1)              -0.00002      -0.08945      -0.03192      -0.02984
    19  H(1)               0.00006       0.25045       0.08937       0.08354
    20  C(13)             -0.00235      -2.64667      -0.94440      -0.88283
    21  H(1)              -0.00123      -5.47812      -1.95473      -1.82730
    22  N(14)              0.07384      23.85804       8.51314       7.95818
    23  C(13)             -0.00162      -1.82586      -0.65151      -0.60904
    24  H(1)              -0.00005      -0.21236      -0.07578      -0.07084
    25  O(17)              0.00086      -0.52156      -0.18611      -0.17397
    26  H(1)               0.00030       1.33256       0.47549       0.44449
    27  O(17)             -0.00170       1.03215       0.36830       0.34429
    28  O(17)             -0.00060       0.36071       0.12871       0.12032
    29  Cu(63)            -0.21421    -254.07422     -90.66000     -84.75004
    30  Cl(35)             0.05280      23.15115       8.26090       7.72239
    31  H(1)               0.00001       0.03564       0.01272       0.01189
    32  H(1)              -0.00007      -0.29220      -0.10426      -0.09747
    33  H(1)               0.00001       0.06494       0.02317       0.02166
    34  H(1)              -0.00002      -0.08124      -0.02899      -0.02710
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.002572     -0.005703      0.003131
     2   Atom        0.008267     -0.005211     -0.003057
     3   Atom        0.002849     -0.001481     -0.001368
     4   Atom        0.002165     -0.000583     -0.001582
     5   Atom        0.000653     -0.000042     -0.000611
     6   Atom        0.001556     -0.000894     -0.000662
     7   Atom        0.070025      0.012655     -0.082680
     8   Atom        0.007418     -0.003300     -0.004117
     9   Atom       -0.001388      0.014753     -0.013366
    10   Atom        0.004448     -0.006586      0.002138
    11   Atom        0.001880     -0.002402      0.000522
    12   Atom       -0.000174     -0.001326      0.001500
    13   Atom       -0.003239     -0.012847      0.016086
    14   Atom        0.000593     -0.001248      0.000654
    15   Atom        0.000713     -0.002391      0.001678
    16   Atom       -0.014418      0.079351     -0.064933
    17   Atom        0.010161     -0.009524     -0.000637
    18   Atom       -0.001328     -0.003107      0.004435
    19   Atom        0.000517     -0.001449      0.000933
    20   Atom        0.005477      0.001132     -0.006609
    21   Atom        0.000205      0.011023     -0.011228
    22   Atom        0.110907     -0.030576     -0.080331
    23   Atom        0.005748     -0.001623     -0.004126
    24   Atom        0.000004      0.001585     -0.001590
    25   Atom        0.003111     -0.003871      0.000760
    26   Atom        0.004582     -0.002229     -0.002353
    27   Atom       -0.005251      0.000840      0.004411
    28   Atom       -0.002535      0.004690     -0.002155
    29   Atom        2.162128      0.832793     -2.994921
    30   Atom       -0.144391      0.154386     -0.009995
    31   Atom       -0.004179      0.004223     -0.000044
    32   Atom       -0.002297      0.000505      0.001793
    33   Atom       -0.004007      0.008090     -0.004083
    34   Atom       -0.001321      0.002600     -0.001279
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000725      0.006582     -0.002295
     2   Atom        0.002485      0.005846      0.000514
     3   Atom        0.003292      0.003035      0.001727
     4   Atom        0.002104      0.000275      0.000043
     5   Atom        0.001958      0.001607      0.001530
     6   Atom        0.000662      0.001325      0.000275
     7   Atom        0.120858     -0.004238     -0.002565
     8   Atom       -0.000990      0.001474     -0.000085
     9   Atom        0.008751     -0.000687      0.004471
    10   Atom        0.011075     -0.012071     -0.005106
    11   Atom        0.000240      0.002686     -0.000786
    12   Atom       -0.000436      0.001970     -0.000702
    13   Atom       -0.007064      0.020564     -0.009797
    14   Atom        0.001095     -0.002322     -0.001060
    15   Atom        0.000678     -0.003622     -0.000168
    16   Atom       -0.110636     -0.025874      0.047860
    17   Atom        0.010006      0.010810      0.003503
    18   Atom        0.000715     -0.003772     -0.001187
    19   Atom       -0.000190     -0.002178      0.000225
    20   Atom       -0.003766     -0.009522      0.000888
    21   Atom        0.010239     -0.002857     -0.006915
    22   Atom        0.098653     -0.011975     -0.005480
    23   Atom       -0.002343     -0.006279      0.002416
    24   Atom       -0.002341     -0.001272      0.001607
    25   Atom       -0.004009     -0.012636      0.003989
    26   Atom       -0.000388     -0.001590      0.000456
    27   Atom       -0.001477      0.001543     -0.008112
    28   Atom        0.001453     -0.000265     -0.002271
    29   Atom        1.667845     -1.283002      1.087980
    30   Atom       -0.183834     -0.138455      0.290849
    31   Atom       -0.004642      0.003301     -0.007980
    32   Atom       -0.000560      0.000647     -0.003521
    33   Atom        0.000759     -0.000585     -0.001502
    34   Atom        0.000731     -0.000260     -0.001001
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0071    -0.954    -0.340    -0.318 -0.3418  0.8459  0.4094
     1 C(13)  Bbb    -0.0024    -0.325    -0.116    -0.108  0.6477  0.5277 -0.5496
              Bcc     0.0095     1.279     0.456     0.427  0.6809 -0.0773  0.7283
 
              Baa    -0.0061    -0.812    -0.290    -0.271 -0.3659  0.7193  0.5905
     2 C(13)  Bbb    -0.0051    -0.680    -0.243    -0.227 -0.1854 -0.6781  0.7112
              Bcc     0.0111     1.493     0.533     0.498  0.9120  0.1508  0.3815
 
              Baa    -0.0033    -0.439    -0.157    -0.147 -0.3788  0.9007 -0.2128
     3 C(13)  Bbb    -0.0030    -0.397    -0.142    -0.132 -0.4686  0.0117  0.8833
              Bcc     0.0062     0.836     0.298     0.279  0.7981  0.4343  0.4176
 
              Baa    -0.0018    -0.945    -0.337    -0.315 -0.4420  0.7659  0.4670
     4 H(1)   Bbb    -0.0015    -0.825    -0.294    -0.275  0.1806 -0.4340  0.8826
              Bcc     0.0033     1.770     0.632     0.591  0.8787  0.4744  0.0535
 
              Baa    -0.0019    -1.005    -0.358    -0.335  0.0343 -0.6600  0.7505
     5 H(1)   Bbb    -0.0016    -0.858    -0.306    -0.286  0.7452 -0.4835 -0.4592
              Bcc     0.0035     1.862     0.665     0.621  0.6659  0.5750  0.4753
 
              Baa    -0.0013    -0.686    -0.245    -0.229 -0.4434  0.1262  0.8874
     6 H(1)   Bbb    -0.0010    -0.560    -0.200    -0.187 -0.1404  0.9680 -0.2078
              Bcc     0.0023     1.245     0.444     0.415  0.8853  0.2167  0.4115
 
              Baa    -0.0834    -3.218    -1.148    -1.073  0.4660 -0.5680  0.6784
     7 N(14)  Bbb    -0.0822    -3.171    -1.131    -1.058 -0.4093  0.5414  0.7344
              Bcc     0.1657     6.389     2.280     2.131  0.7844  0.6199 -0.0198
 
              Baa    -0.0043    -2.297    -0.819    -0.766 -0.1282 -0.0428  0.9908
     8 H(1)   Bbb    -0.0034    -1.808    -0.645    -0.603  0.0838  0.9950  0.0538
              Bcc     0.0077     4.104     1.465     1.369  0.9882 -0.0899  0.1240
 
              Baa    -0.0144    -7.707    -2.750    -2.571  0.1867 -0.2032  0.9612
     9 H(1)   Bbb    -0.0046    -2.452    -0.875    -0.818  0.9027 -0.3506 -0.2495
              Bcc     0.0190    10.159     3.625     3.389  0.3877  0.9142  0.1179
 
              Baa    -0.0139    -7.403    -2.642    -2.469 -0.6031  0.7698 -0.2092
    10 H(1)   Bbb    -0.0066    -3.534    -1.261    -1.179  0.3617  0.4976  0.7884
              Bcc     0.0205    10.937     3.903     3.648  0.7109  0.3998 -0.5786
 
              Baa    -0.0029     0.208     0.074     0.069 -0.2832  0.8603  0.4239
    11 O(17)  Bbb    -0.0011     0.081     0.029     0.027 -0.5522 -0.5077  0.6613
              Bcc     0.0040    -0.288    -0.103    -0.096  0.7841 -0.0468  0.6188
 
              Baa    -0.0015    -0.803    -0.286    -0.268 -0.4596  0.7496  0.4763
    12 H(1)   Bbb    -0.0015    -0.778    -0.277    -0.259  0.7043  0.6344 -0.3186
              Bcc     0.0030     1.580     0.564     0.527  0.5410 -0.1891  0.8195
 
              Baa    -0.0169     1.221     0.436     0.407  0.7330  0.6235 -0.2720
    13 O(17)  Bbb    -0.0155     1.120     0.400     0.374 -0.4372  0.7381  0.5138
              Bcc     0.0324    -2.342    -0.836    -0.781  0.5211 -0.2577  0.8136
 
              Baa    -0.0018    -0.939    -0.335    -0.313 -0.5252  0.8400 -0.1364
    14 H(1)   Bbb    -0.0017    -0.897    -0.320    -0.299  0.5252  0.4461  0.7247
              Bcc     0.0034     1.836     0.655     0.612 -0.6696 -0.3090  0.6754
 
              Baa    -0.0028    -0.382    -0.136    -0.127 -0.5733  0.6954 -0.4333
    15 C(13)  Bbb    -0.0020    -0.275    -0.098    -0.092  0.4855  0.7143  0.5040
              Bcc     0.0049     0.657     0.234     0.219 -0.6599 -0.0786  0.7472
 
              Baa    -0.0896     6.482     2.313     2.162  0.7302  0.5804 -0.3604
    16 O(17)  Bbb    -0.0758     5.485     1.957     1.830  0.4264  0.0251  0.9042
              Bcc     0.1654   -11.967    -4.270    -3.992 -0.5338  0.8140  0.2291
 
              Baa    -0.0138    -7.374    -2.631    -2.460 -0.4242  0.8990  0.1089
    17 H(1)   Bbb    -0.0066    -3.534    -1.261    -1.179 -0.3900 -0.2899  0.8740
              Bcc     0.0204    10.908     3.892     3.638  0.8173  0.3282  0.4736
 
              Baa    -0.0034    -1.801    -0.643    -0.601 -0.5269  0.8404 -0.1267
    18 H(1)   Bbb    -0.0031    -1.666    -0.594    -0.556  0.7270  0.5229  0.4450
              Bcc     0.0065     3.467     1.237     1.157 -0.4403 -0.1424  0.8865
 
              Baa    -0.0015    -0.788    -0.281    -0.263 -0.4072  0.7990 -0.4425
    19 H(1)   Bbb    -0.0015    -0.776    -0.277    -0.259  0.6196  0.5976  0.5088
              Bcc     0.0029     1.564     0.558     0.522 -0.6710  0.0669  0.7384
 
              Baa    -0.0119    -1.601    -0.571    -0.534  0.4920  0.0830  0.8666
    20 C(13)  Bbb    -0.0001    -0.009    -0.003    -0.003  0.2455  0.9418 -0.2296
              Bcc     0.0120     1.610     0.574     0.537  0.8352 -0.3257 -0.4430
 
              Baa    -0.0132    -7.044    -2.514    -2.350 -0.0069  0.2772  0.9608
    21 H(1)   Bbb    -0.0058    -3.097    -1.105    -1.033  0.8705 -0.4712  0.1422
              Bcc     0.0190    10.141     3.619     3.383  0.4921  0.8373 -0.2380
 
              Baa    -0.0817    -3.152    -1.125    -1.052 -0.3782  0.6596 -0.6496
    22 N(14)  Bbb    -0.0805    -3.106    -1.108    -1.036 -0.2605  0.5975  0.7584
              Bcc     0.1623     6.259     2.233     2.088  0.8883  0.4560 -0.0541
 
              Baa    -0.0074    -0.997    -0.356    -0.333  0.3884 -0.2160  0.8958
    23 C(13)  Bbb    -0.0023    -0.303    -0.108    -0.101  0.3372  0.9380  0.0800
              Bcc     0.0097     1.300     0.464     0.434  0.8576 -0.2710 -0.4372
 
              Baa    -0.0023    -1.254    -0.447    -0.418  0.3058 -0.1984  0.9312
    24 H(1)   Bbb    -0.0017    -0.888    -0.317    -0.296  0.7755  0.6193 -0.1227
              Bcc     0.0040     2.141     0.764     0.714 -0.5524  0.7596  0.3432
 
              Baa    -0.0108     0.779     0.278     0.260  0.6656 -0.0440  0.7450
    25 O(17)  Bbb    -0.0054     0.394     0.141     0.132  0.2304  0.9616 -0.1490
              Bcc     0.0162    -1.173    -0.419    -0.391  0.7098 -0.2708 -0.6502
 
              Baa    -0.0029    -1.550    -0.553    -0.517  0.1568 -0.4899  0.8576
    26 H(1)   Bbb    -0.0021    -1.098    -0.392    -0.366  0.1627  0.8692  0.4669
              Bcc     0.0050     2.647     0.945     0.883  0.9741 -0.0663 -0.2160
 
              Baa    -0.0058     0.420     0.150     0.140  0.5481  0.6933  0.4679
    27 O(17)  Bbb    -0.0054     0.391     0.140     0.130  0.8265 -0.3632 -0.4301
              Bcc     0.0112    -0.811    -0.289    -0.270  0.1282 -0.6224  0.7721
 
              Baa    -0.0030     0.216     0.077     0.072 -0.6502  0.3262  0.6862
    28 O(17)  Bbb    -0.0027     0.192     0.069     0.064  0.7389  0.0613  0.6710
              Bcc     0.0056    -0.408    -0.146    -0.136  0.1768  0.9433 -0.2809
 
              Baa    -3.7783  -534.934  -190.878  -178.435  0.2843 -0.3164  0.9050
    29 Cu(63) Bbb     0.4490    63.572    22.684    21.205 -0.4536  0.7872  0.4177
              Bcc     3.3293   471.362   168.194   157.229  0.8446  0.5293 -0.0803
 
              Baa    -0.2319   -12.136    -4.330    -4.048  0.9059  0.4233  0.0105
    30 Cl(35) Bbb    -0.2299   -12.034    -4.294    -4.014  0.2309 -0.5145  0.8258
              Bcc     0.4618    24.170     8.624     8.062 -0.3549  0.7457  0.5639
 
              Baa    -0.0064    -3.391    -1.210    -1.131  0.6453  0.6200  0.4464
    31 H(1)   Bbb    -0.0060    -3.180    -1.135    -1.061  0.6908 -0.2239 -0.6875
              Bcc     0.0123     6.571     2.345     2.192 -0.3263  0.7520 -0.5727
 
              Baa    -0.0024    -1.301    -0.464    -0.434  0.3948  0.7350  0.5513
    32 H(1)   Bbb    -0.0024    -1.277    -0.456    -0.426  0.9110 -0.2353 -0.3387
              Bcc     0.0048     2.577     0.920     0.860  0.1192 -0.6360  0.7625
 
              Baa    -0.0047    -2.488    -0.888    -0.830  0.6293  0.0538  0.7753
    33 H(1)   Bbb    -0.0037    -1.955    -0.698    -0.652  0.7743 -0.1291 -0.6195
              Bcc     0.0083     4.443     1.585     1.482  0.0668  0.9902 -0.1230
 
              Baa    -0.0016    -0.841    -0.300    -0.280  0.5518  0.1019  0.8278
    34 H(1)   Bbb    -0.0014    -0.750    -0.268    -0.250  0.8151 -0.2759 -0.5094
              Bcc     0.0030     1.591     0.568     0.531  0.1765  0.9558 -0.2353
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jun  1 09:34:09 2021, MaxMem=  4294967296 cpu:        13.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Tue Jun  1 09:34:24 2021, MaxMem=  4294967296 cpu:       240.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 09:34:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 09:41:29 2021, MaxMem=  4294967296 cpu:      6779.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.88169061D+00-3.25583318D+00-1.54775813D+00
 Polarizability= 1.91559333D+02 1.27943859D+00 1.76137455D+02
                -1.10671700D+01 2.51584264D+00 1.71259018D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000832818    0.000037946   -0.000167823
      2        6           0.000000565    0.000041556    0.000071521
      3        6          -0.000025173    0.000026146   -0.000083003
      4        1           0.000011295    0.000023828    0.000007943
      5        1          -0.000135957   -0.000022382    0.000129106
      6        1           0.000022862   -0.000013097   -0.000012297
      7        7           0.000035867   -0.000217800   -0.000755266
      8        1           0.000027271   -0.000211006    0.000105593
      9        1           0.000335077   -0.000009935    0.000177432
     10        1          -0.000225347    0.000222372    0.000035944
     11        8          -0.000465483   -0.000306343    0.000473930
     12        1          -0.000017175    0.000110210   -0.000191065
     13        8           0.001637671    0.001289326    0.000564361
     14        1          -0.000216955    0.000142650    0.000441824
     15        6          -0.004781389   -0.006766077   -0.006195173
     16        8           0.011629166   -0.008027682    0.008313488
     17        1           0.004489229    0.001321140    0.001754486
     18        1           0.000407626    0.000499211    0.000604801
     19        1           0.000849069    0.001007752   -0.001325771
     20        6          -0.011558250    0.006296547   -0.006765309
     21        1           0.007154835    0.003934658    0.008496322
     22        7           0.039476655    0.039090108    0.031320661
     23        6          -0.042134006   -0.025904785   -0.026177019
     24        1          -0.000288909   -0.000126518   -0.000183036
     25        8           0.002519251   -0.000101593    0.001010020
     26        1          -0.004962896   -0.007477879   -0.008551370
     27        8           0.002766082    0.005424863   -0.003022898
     28        8           0.000174740   -0.001057502   -0.000050643
     29       29           0.001593981   -0.001856378    0.000636932
     30       17          -0.000376651   -0.000720613   -0.000113034
     31        1          -0.000580505    0.001909508   -0.001484663
     32        1          -0.002052230   -0.004650114    0.001820056
     33        1          -0.005040573   -0.003873237   -0.000378992
     34        1           0.000563077   -0.000034880   -0.000507057
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.042134006 RMS     0.008999578
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 09:41:29 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.073951817 RMS     0.006341303
 Search for a local minimum.
 Step number   1 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .63413D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00252  -0.00153   0.00064   0.00130   0.00170
     Eigenvalues ---    0.00195   0.00247   0.00295   0.00298   0.00477
     Eigenvalues ---    0.00562   0.00809   0.00936   0.01123   0.01321
     Eigenvalues ---    0.01852   0.01924   0.01965   0.02057   0.02153
     Eigenvalues ---    0.02634   0.02837   0.02973   0.03602   0.03780
     Eigenvalues ---    0.03842   0.04053   0.04370   0.04494   0.04536
     Eigenvalues ---    0.04737   0.04761   0.04822   0.04867   0.04912
     Eigenvalues ---    0.05707   0.05856   0.06031   0.06898   0.07306
     Eigenvalues ---    0.08429   0.08870   0.09339   0.09982   0.10384
     Eigenvalues ---    0.10589   0.11388   0.12186   0.13068   0.13128
     Eigenvalues ---    0.13358   0.14620   0.15505   0.15724   0.15860
     Eigenvalues ---    0.15902   0.16080   0.16848   0.18197   0.18847
     Eigenvalues ---    0.20291   0.23885   0.25190   0.25786   0.25891
     Eigenvalues ---    0.27170   0.30177   0.30631   0.33820   0.35390
     Eigenvalues ---    0.35722   0.35791   0.35960   0.36051   0.36166
     Eigenvalues ---    0.36567   0.36759   0.37012   0.37489   0.41820
     Eigenvalues ---    0.46301   0.46876   0.47205   0.47858   0.48367
     Eigenvalues ---    0.50742   0.51440   0.55042   0.55312   0.56125
     Eigenvalues ---    0.57002   0.57955   0.67005   0.80498   0.89140
     Eigenvalues ---    1.25894
 Eigenvalue     1 is  -2.52D-03 should be greater than     0.000000 Eigenvector:
                          D69       A53       D39       D40       D68
   1                    0.86503  -0.28481   0.14180   0.13222   0.11841
                          D41       D66       D67       R19       D28
   1                    0.10880   0.10419   0.09316   0.09119   0.08552
 Eigenvalue     2 is  -1.53D-03 should be greater than     0.000000 Eigenvector:
                          D41       A53       D69       D68       D28
   1                   -0.48016  -0.38171  -0.37399   0.18238   0.18214
                          R19       D29       D27       D51       D50
   1                    0.18126   0.17956   0.17927  -0.17833  -0.17313
 RFO step:  Lambda=-4.39753262D-02 EMin=-2.51789961D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.391
 Iteration  1 RMS(Cart)=  0.12841167 RMS(Int)=  0.00540679
 Iteration  2 RMS(Cart)=  0.00957824 RMS(Int)=  0.00007146
 Iteration  3 RMS(Cart)=  0.00006019 RMS(Int)=  0.00006157
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00006157
 ITry= 1 IFail=0 DXMaxC= 4.60D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85956   0.00012   0.00000   0.00124   0.00124   2.86080
    R2        2.47061   0.00056   0.00000   0.00039   0.00039   2.47100
    R3        2.27928   0.00118   0.00000   0.00048   0.00048   2.27976
    R4        2.87324   0.00010   0.00000   0.00047   0.00047   2.87371
    R5        2.77661   0.00009   0.00000   0.00048   0.00048   2.77709
    R6        2.05370   0.00008   0.00000  -0.00033  -0.00033   2.05337
    R7        2.04796  -0.00001   0.00000   0.00015   0.00015   2.04812
    R8        2.05167  -0.00001   0.00000   0.00002   0.00002   2.05169
    R9        2.04487  -0.00001   0.00000  -0.00015  -0.00015   2.04473
   R10        1.90913   0.00013   0.00000  -0.00030  -0.00030   1.90883
   R11        1.90508   0.00004   0.00000  -0.00066  -0.00066   1.90442
   R12        3.80899   0.00023   0.00000   0.00377   0.00377   3.81276
   R13        1.81472  -0.00020   0.00000  -0.00005  -0.00005   1.81467
   R14        2.04696  -0.00017   0.00000   0.00031   0.00031   2.04727
   R15        2.04934  -0.00025   0.00000  -0.00104  -0.00104   2.04830
   R16        2.04582   0.00028   0.00000  -0.00053  -0.00053   2.04529
   R17        2.88429  -0.00452   0.00000   0.00228   0.00228   2.88657
   R18        2.32062  -0.01390   0.00000  -0.00927  -0.00927   2.31135
   R19        3.82118   0.00318   0.00000   0.08087   0.08087   3.90205
   R20        1.90850   0.00012   0.00000  -0.00059  -0.00059   1.90791
   R21        2.83931  -0.00015   0.00000   0.00316   0.00316   2.84247
   R22        2.44504   0.00149   0.00000   0.00369   0.00369   2.44873
   R23        1.92120   0.00300   0.00000   0.00150   0.00150   1.92269
   R24        3.49912   0.00027   0.00000   0.00169   0.00162   3.50075
   R25        3.69244   0.00611   0.00000   0.03188   0.03198   3.72443
   R26        3.16151  -0.07395   0.00000  -0.20570  -0.20570   2.95581
   R27        3.80818  -0.00224   0.00000   0.01493   0.01493   3.82311
   R28        2.05012  -0.00236   0.00000  -0.00102  -0.00102   2.04910
   R29        1.81693   0.00002   0.00000  -0.00059  -0.00059   1.81634
   R30        1.80503   0.00013   0.00000  -0.00166  -0.00166   1.80337
   R31        1.80905  -0.00462   0.00000  -0.00351  -0.00351   1.80554
   R32        1.81225   0.00069   0.00000   0.00101   0.00092   1.81317
   R33        1.79969   0.00014   0.00000   0.00008   0.00008   1.79978
   R34        4.37245   0.00074   0.00000   0.00050   0.00050   4.37295
    A1        1.98412   0.00007   0.00000  -0.00013  -0.00013   1.98399
    A2        2.14988  -0.00024   0.00000  -0.00029  -0.00029   2.14959
    A3        2.14847   0.00020   0.00000   0.00042   0.00042   2.14889
    A4        1.98293  -0.00083   0.00000  -0.00085  -0.00085   1.98208
    A5        1.88657  -0.00063   0.00000   0.00108   0.00108   1.88765
    A6        1.82746   0.00089   0.00000  -0.00012  -0.00013   1.82734
    A7        1.97455   0.00122   0.00000  -0.00004  -0.00004   1.97451
    A8        1.91056  -0.00023   0.00000  -0.00080  -0.00080   1.90975
    A9        1.87306  -0.00043   0.00000   0.00082   0.00082   1.87388
   A10        1.90828   0.00003   0.00000  -0.00010  -0.00010   1.90817
   A11        1.93589   0.00017   0.00000   0.00011   0.00011   1.93599
   A12        1.93183  -0.00009   0.00000   0.00061   0.00061   1.93244
   A13        1.89642  -0.00003   0.00000  -0.00050  -0.00050   1.89592
   A14        1.89447   0.00001   0.00000   0.00016   0.00016   1.89463
   A15        1.89614  -0.00009   0.00000  -0.00030  -0.00030   1.89584
   A16        1.92267  -0.00033   0.00000   0.00169   0.00169   1.92436
   A17        1.92877   0.00092   0.00000  -0.00227  -0.00227   1.92650
   A18        1.99719  -0.00126   0.00000   0.00362   0.00362   2.00081
   A19        1.84744  -0.00009   0.00000   0.00017   0.00017   1.84761
   A20        1.88264   0.00110   0.00000  -0.00523  -0.00523   1.87742
   A21        1.87835  -0.00025   0.00000   0.00171   0.00171   1.88006
   A22        1.92214  -0.00016   0.00000   0.00016   0.00016   1.92230
   A23        1.89962  -0.00040   0.00000   0.00181   0.00181   1.90143
   A24        1.89480   0.00060   0.00000  -0.00109  -0.00109   1.89370
   A25        1.90286   0.00106   0.00000   0.00210   0.00210   1.90496
   A26        1.90578   0.00062   0.00000  -0.00004  -0.00004   1.90574
   A27        1.93305   0.00122   0.00000  -0.00351  -0.00350   1.92955
   A28        1.92712  -0.00309   0.00000   0.00080   0.00079   1.92791
   A29        2.17805  -0.00088   0.00000  -0.03384  -0.03384   2.14420
   A30        2.17130  -0.00046   0.00000  -0.01183  -0.01184   2.15947
   A31        2.12613   0.00219   0.00000   0.00626   0.00626   2.13239
   A32        1.98567  -0.00173   0.00000   0.00563   0.00563   1.99130
   A33        2.71230   0.00264   0.00000   0.03564   0.03561   2.74791
   A34        2.26150   0.00221   0.00000   0.03545   0.03537   2.29687
   A35        1.85029   0.00308   0.00000   0.00309   0.00318   1.85347
   A36        1.89588  -0.00062   0.00000   0.01043   0.01030   1.90619
   A37        1.84488   0.00008   0.00000   0.00321   0.00300   1.84789
   A38        1.97526  -0.00898   0.00000  -0.02262  -0.02256   1.95271
   A39        1.95768   0.00196   0.00000  -0.01289  -0.01278   1.94490
   A40        1.93217   0.00490   0.00000   0.02060   0.02036   1.95253
   A41        1.92493  -0.00038   0.00000  -0.01071  -0.01081   1.91412
   A42        1.94826  -0.00630   0.00000  -0.00316  -0.00320   1.94506
   A43        1.90952   0.00602   0.00000   0.00212   0.00199   1.91150
   A44        1.80051   0.00785   0.00000   0.03511   0.03518   1.83570
   A45        1.87835  -0.00084   0.00000  -0.00350  -0.00337   1.87498
   A46        1.99790  -0.00612   0.00000  -0.01871  -0.01875   1.97915
   A47        1.94081  -0.00065   0.00000  -0.00255  -0.00255   1.93826
   A48        1.82542   0.00493   0.00000   0.01779   0.01779   1.84321
   A49        2.41793  -0.00108   0.00000  -0.00523  -0.00533   2.41260
   A50        1.85779  -0.00001   0.00000  -0.00067  -0.00043   1.85736
   A51        1.66283  -0.00015   0.00000  -0.00571  -0.00571   1.65713
   A52        1.63852  -0.00028   0.00000   0.01099   0.01099   1.64951
   A53        2.32848  -0.00189   0.00000  -0.17378  -0.17378   2.15470
   A54        3.30135  -0.00043   0.00000   0.00529   0.00529   3.30664
   A55        3.14543   0.00028   0.00000   0.03282   0.03282   3.17825
    D1        0.72053   0.00005   0.00000  -0.00506  -0.00506   0.71547
    D2        2.92722   0.00055   0.00000  -0.00488  -0.00488   2.92234
    D3       -1.36324   0.00020   0.00000  -0.00353  -0.00353  -1.36678
    D4       -2.46083   0.00080   0.00000  -0.00483  -0.00483  -2.46566
    D5       -0.25414   0.00130   0.00000  -0.00465  -0.00465  -0.25879
    D6        1.73858   0.00095   0.00000  -0.00330  -0.00330   1.73528
    D7        3.08557   0.00036   0.00000  -0.00185  -0.00185   3.08373
    D8       -0.01629  -0.00037   0.00000  -0.00206  -0.00206  -0.01835
    D9       -3.11255  -0.00033   0.00000   0.00019   0.00019  -3.11236
   D10        1.07962  -0.00041   0.00000   0.00080   0.00080   1.08042
   D11       -1.02647  -0.00035   0.00000   0.00070   0.00070  -1.02577
   D12        1.01107   0.00020   0.00000  -0.00056  -0.00056   1.01051
   D13       -1.07994   0.00012   0.00000   0.00005   0.00005  -1.07989
   D14        3.09716   0.00018   0.00000  -0.00005  -0.00005   3.09710
   D15       -1.07681   0.00012   0.00000  -0.00102  -0.00102  -1.07783
   D16        3.11536   0.00004   0.00000  -0.00041  -0.00041   3.11496
   D17        1.00928   0.00010   0.00000  -0.00051  -0.00051   1.00877
   D18       -1.62261   0.00116   0.00000  -0.00522  -0.00522  -1.62783
   D19        2.62526   0.00092   0.00000  -0.00509  -0.00509   2.62017
   D20        0.50181   0.00145   0.00000  -0.00820  -0.00820   0.49362
   D21        0.58897   0.00047   0.00000  -0.00552  -0.00552   0.58345
   D22       -1.44635   0.00023   0.00000  -0.00538  -0.00538  -1.45174
   D23        2.71339   0.00076   0.00000  -0.00850  -0.00849   2.70489
   D24        2.69824   0.00064   0.00000  -0.00599  -0.00599   2.69225
   D25        0.66292   0.00040   0.00000  -0.00585  -0.00585   0.65706
   D26       -1.46053   0.00093   0.00000  -0.00897  -0.00896  -1.46949
   D27        1.30814   0.00175   0.00000   0.06525   0.06525   1.37339
   D28       -2.82884   0.00130   0.00000   0.06596   0.06596  -2.76288
   D29       -0.84272   0.00161   0.00000   0.06444   0.06443  -0.77828
   D30       -3.05222   0.00134   0.00000   0.00801   0.00798  -3.04424
   D31        1.24020  -0.00436   0.00000  -0.02667  -0.02667   1.21352
   D32       -0.98936   0.00375   0.00000  -0.00138  -0.00134  -0.99070
   D33        1.14120   0.00041   0.00000   0.00661   0.00658   1.14778
   D34       -0.84957  -0.00529   0.00000  -0.02808  -0.02808  -0.87765
   D35       -3.07912   0.00282   0.00000  -0.00278  -0.00275  -3.08187
   D36       -0.97200   0.00087   0.00000   0.00845   0.00842  -0.96358
   D37       -2.96277  -0.00483   0.00000  -0.02623  -0.02623  -2.98900
   D38        1.09086   0.00329   0.00000  -0.00093  -0.00090   1.08996
   D39       -1.61679  -0.00256   0.00000   0.06476   0.06475  -1.55203
   D40        1.53932  -0.00222   0.00000   0.05974   0.05974   1.59906
   D41        2.30878  -0.00059   0.00000  -0.06187  -0.06187   2.24691
   D42       -1.86873   0.00297   0.00000  -0.02303  -0.02301  -1.89174
   D43        0.21416  -0.00021   0.00000  -0.01231  -0.01237   0.20179
   D44        2.33255  -0.00360   0.00000  -0.01737  -0.01731   2.31524
   D45        1.25938   0.00269   0.00000  -0.01835  -0.01834   1.24104
   D46       -2.94091  -0.00049   0.00000  -0.00763  -0.00770  -2.94861
   D47       -0.82252  -0.00388   0.00000  -0.01269  -0.01264  -0.83515
   D48        0.02174  -0.00016   0.00000  -0.00066  -0.00064   0.02111
   D49       -3.10677   0.00013   0.00000  -0.00504  -0.00507  -3.11183
   D50       -1.91921  -0.00150   0.00000  -0.04550  -0.04557  -1.96478
   D51        2.28761   0.00234   0.00000  -0.04751  -0.04751   2.24010
   D52        0.08614   0.00138   0.00000  -0.04639  -0.04661   0.03953
   D53       -1.51583  -0.00307   0.00000  -0.03581  -0.03569  -1.55152
   D54        2.69099   0.00076   0.00000  -0.03782  -0.03762   2.65336
   D55        0.48952  -0.00020   0.00000  -0.03670  -0.03673   0.45279
   D56        2.50845  -0.00021   0.00000   0.01727   0.01711   2.52556
   D57       -2.62826   0.00244   0.00000   0.04024   0.04031  -2.58794
   D58        1.58824   0.00139   0.00000   0.03411   0.03409   1.62234
   D59       -0.44709   0.00048   0.00000   0.02549   0.02568  -0.42141
   D60       -0.57840   0.00046   0.00000   0.03731   0.03734  -0.54106
   D61       -2.64508  -0.00059   0.00000   0.03118   0.03112  -2.61397
   D62        1.60277  -0.00150   0.00000   0.02257   0.02270   1.62547
   D63        1.63660  -0.00001   0.00000   0.01887   0.01874   1.65534
   D64       -0.43009  -0.00107   0.00000   0.01273   0.01252  -0.41757
   D65       -2.46542  -0.00198   0.00000   0.00412   0.00410  -2.46132
   D66        1.14885   0.00299   0.00000   0.06150   0.06147   1.21032
   D67       -0.85979  -0.00171   0.00000   0.06242   0.06236  -0.79744
   D68       -3.08447   0.00481   0.00000   0.08628   0.08636  -2.99811
   D69        2.91136   0.00087   0.00000   0.20345   0.20345   3.11481
   D70        2.41227  -0.00023   0.00000  -0.00070  -0.00058   2.41169
         Item               Value     Threshold  Converged?
 Maximum Force            0.073952     0.000450     NO 
 RMS     Force            0.006341     0.000300     NO 
 Maximum Displacement     0.460171     0.001800     NO 
 RMS     Displacement     0.131140     0.001200     NO 
 Predicted change in Energy=-1.618578D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 09:41:30 2021, MaxMem=  4294967296 cpu:         9.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.961391   -0.005312    1.445586
      2          6           0       -2.670845    0.618459    0.262628
      3          6           0       -3.630241    1.733614    0.648003
      4          1           0       -4.120032    2.109320   -0.242844
      5          1           0       -3.100925    2.553076    1.124514
      6          1           0       -4.387485    1.368732    1.329339
      7          7           0       -1.653803    1.042262   -0.709826
      8          1           0       -3.228525   -0.198746   -0.186662
      9          1           0       -1.403550    2.008635   -0.555485
     10          1           0       -2.024225    0.999842   -1.646093
     11          8           0       -2.733309   -0.185232    2.485579
     12          1           0       -2.247515   -0.628846    3.185119
     13          8           0       -0.803935   -0.344263    1.417221
     14          1           0        3.121644   -1.576120    2.068591
     15          6           0        2.645781   -0.604564    2.010936
     16          8           0        1.162118    1.627245   -0.019103
     17          1           0        2.294604   -0.921251   -1.311587
     18          1           0        1.606479   -0.703941    2.302220
     19          1           0        3.145856    0.064202    2.699480
     20          6           0        2.219446    1.326778    0.517348
     21          1           0        1.768566   -1.872295   -0.108938
     22          7           0        1.858475   -0.901894   -0.401229
     23          6           0        2.754049   -0.077732    0.581251
     24          1           0        2.580739    3.082606    1.050638
     25          8           0        2.975263    2.207220    1.094145
     26          1           0        3.796875   -0.042037    0.286248
     27          8           0        0.395877    1.717186   -2.617532
     28          8           0        0.910306   -3.453335    0.333233
     29         29           0        0.048041   -0.040874   -0.673092
     30         17           0       -0.823462   -1.822306   -1.865520
     31          1           0        1.021131    2.119707   -2.019433
     32          1           0        0.533927    2.145577   -3.460328
     33          1           0        0.336945   -3.196926   -0.392114
     34          1           0        1.056221   -4.390139    0.242832
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513871   0.000000
     3  C    2.538713   1.520699   0.000000
     4  H    3.461531   2.139699   1.083817   0.000000
     5  H    2.819038   2.161148   1.085705   1.762148   0.000000
     6  H    2.790599   2.155838   1.082024   1.758340   1.760642
     7  N    2.416159   1.469575   2.495591   2.727447   2.782359
     8  H    2.075399   1.086597   2.142909   2.474896   3.050899
     9  H    2.893347   2.051325   2.546011   2.736266   2.449467
    10  H    3.251579   2.051045   2.894924   2.755441   3.353816
    11  O    1.307598   2.364600   2.804129   3.825214   3.079930
    12  H    1.869929   3.205610   3.732306   4.770200   3.885747
    13  O    1.206399   2.396930   3.591278   4.446615   3.708964
    14  H    5.356568   6.452178   7.652474   8.447903   7.527410
    15  C    4.680252   5.728776   6.834699   7.630263   6.616726
    16  O    3.816657   3.973491   4.839737   5.308819   4.509829
    17  H    5.153101   5.431808   6.781747   7.174547   6.864202
    18  H    3.735184   4.919774   6.008439   6.869113   5.844211
    19  H    5.259378   6.330834   7.273993   8.101413   6.906321
    20  C    4.485030   4.947883   5.865273   6.432670   5.493523
    21  H    4.451377   5.103948   6.536257   7.109625   6.694569
    22  N    4.336584   4.823579   6.178413   6.695897   6.233807
    23  C    4.794549   5.478656   6.636610   7.260531   6.441816
    24  H    5.506557   5.854239   6.368529   6.893526   5.706764
    25  O    5.421196   5.924028   6.637471   7.220826   6.086098
    26  H    5.873929   6.501401   7.644989   8.221051   7.417340
    27  O    5.003264   4.348253   5.183977   5.117260   5.189339
    28  O    4.623077   5.423019   6.900731   7.521921   7.265884
    29  Cu   2.920253   2.950022   4.292302   4.709700   4.458245
    30  Cl   3.944588   3.728159   5.180770   5.381276   5.768111
    31  H    5.041578   4.592628   5.375830   5.439479   5.202265
    32  H    5.909393   5.144225   5.864161   5.657989   5.865063
    33  H    4.341186   4.902311   6.413317   6.931318   6.868889
    34  H    5.457042   6.243194   7.721881   8.323007   8.140483
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.426046   0.000000
     8  H    2.469501   2.072089   0.000000
     9  H    3.586907   1.010111   2.887749   0.000000
    10  H    3.817627   1.007774   2.239841   1.610071   0.000000
    11  O    2.547154   3.589246   2.717774   3.978615   4.356365
    12  H    3.466080   4.279684   3.537835   4.654106   5.103244
    13  O    3.972897   2.677509   2.910713   3.128456   3.560845
    14  H    8.099732   6.113952   6.878078   6.341422   6.849410
    15  C    7.336573   5.347991   6.285030   5.460075   6.144668
    16  O    5.716924   2.957822   4.758158   2.648739   3.632288
    17  H    7.541142   4.450553   5.682642   4.778313   4.738647
    18  H    6.416391   4.769809   5.461411   4.958308   5.627971
    19  H    7.767259   5.967972   7.002263   5.922222   6.818296
    20  C    6.656773   4.072955   5.701161   3.839532   4.774527
    21  H    7.104215   4.535231   5.270457   5.032231   4.999728
    22  N    6.867505   4.026297   5.139846   4.374447   4.499071
    23  C    7.324848   4.727623   6.032870   4.788604   5.380904
    24  H    7.181308   5.019320   6.785700   4.428048   5.728522
    25  O    7.414070   5.102909   6.776143   4.683451   5.827653
    26  H    8.370308   5.646039   7.043042   5.653158   6.221307
    27  O    6.211261   2.880287   4.766153   2.752258   2.704657
    28  O    7.232645   5.279491   5.290800   5.998073   5.688584
    29  Cu   5.066617   2.017624   3.316235   2.514247   2.514778
    30  Cl   5.752574   3.198569   3.352437   4.090086   3.074817
    31  H    6.405573   3.167212   5.176278   2.834531   3.266141
    32  H    6.911200   3.683575   5.510787   3.494379   3.338906
    33  H    6.791824   4.694117   4.663032   5.491256   4.975987
    34  H    7.998690   6.145143   6.009267   6.901602   6.489151
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960284   0.000000
    13  O    2.211145   2.300082   0.000000
    14  H    6.032323   5.565234   4.165564   0.000000
    15  C    5.416247   5.032260   3.510099   1.083370   0.000000
    16  O    4.973214   5.194476   3.132928   4.296482   3.362036
    17  H    6.343509   6.398180   4.168963   3.540967   3.356006
    18  H    4.374521   3.954544   2.592814   1.763804   1.083915
    19  H    5.888339   5.459359   4.172754   1.757631   1.082319
    20  C    5.539845   5.558346   3.569731   3.412790   2.478437
    21  H    5.463019   5.340963   3.358840   2.580731   2.621167
    22  N    5.470991   5.458534   3.272023   2.854853   2.554760
    23  C    5.809399   5.665642   3.664578   2.143006   1.527506
    24  H    6.401321   6.453132   4.830510   4.799222   3.810724
    25  O    6.344107   6.300226   4.571299   3.909557   2.975768
    26  H    6.892087   6.729223   4.747409   2.446649   2.148488
    27  O    6.281142   6.794273   4.687041   6.343139   5.645822
    28  O    5.346870   5.107135   3.712140   3.380150   3.733907
    29  Cu   4.211169   4.527812   2.277568   4.395548   3.777566
    30  Cl   5.025892   5.381564   3.600192   5.576890   5.342795
    31  H    6.301087   6.732455   4.605714   5.897731   5.128841
    32  H    7.173653   7.719832   5.637345   7.149563   6.477494
    33  H    5.174735   5.105984   3.565528   4.054211   4.222052
    34  H    6.088653   5.806811   4.605267   3.939298   4.470288
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.073739   0.000000
    18  H    3.319703   3.685151   0.000000
    19  H    3.710662   4.217156   1.765656   0.000000
    20  C    1.223112   2.899015   2.772240   2.685896   0.000000
    21  H    3.552834   1.620976   2.684214   3.678881   3.290835
    22  N    2.650939   1.009621   2.722374   3.493578   2.437430
    23  C    2.408654   2.122604   2.161201   2.158831   1.504172
    24  H    2.296716   4.657558   4.105310   3.485512   1.870257
    25  O    2.205263   4.004769   3.436259   2.683045   1.295813
    26  H    3.133957   2.362819   3.049605   2.501760   2.101272
    27  O    2.710544   3.503142   5.615280   6.210101   3.647642
    28  O    5.099005   3.321621   3.452642   4.792690   4.959560
    29  Cu   2.109856   2.495954   3.423575   4.580583   2.828890
    30  Cl   4.387618   3.292580   4.952314   6.336689   4.985387
    31  H    2.064877   3.371973   5.195411   5.568455   2.915468
    32  H    3.536286   4.137935   6.517444   7.006963   4.396966
    33  H    4.908429   3.139515   3.884086   5.299330   4.983456
    34  H    6.024014   3.997874   4.258159   5.499350   5.840514
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017446   0.000000
    23  C    2.160555   1.564149   0.000000
    24  H    5.153182   4.301839   3.199702   0.000000
    25  O    4.421083   3.626286   2.352233   0.961167   0.000000
    26  H    2.760445   2.229210   1.084337   3.438992   2.527232
    27  O    4.589302   3.729714   4.360609   4.482574   4.546417
    28  O    1.852515   2.819275   3.854296   6.784065   6.073296
    29  Cu   2.575379   2.023100   2.982820   4.375149   4.092149
    30  Cl   3.131564   3.191253   4.672132   6.644601   6.279093
    31  H    4.488288   3.528427   3.820379   3.575596   3.677044
    32  H    5.375820   4.516591   5.119219   5.041456   5.167895
    33  H    1.970882   2.753599   4.064383   6.822658   6.194714
    34  H    2.640212   3.636796   4.646935   7.669330   6.923338
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.805579   0.000000
    28  O    4.468942   5.975445   0.000000
    29  Cu   3.869637   2.644355   3.660749   0.000000
    30  Cl   5.398795   3.818417   3.240482   2.314066   0.000000
    31  H    4.206430   0.954300   6.050299   2.725372   4.354960
    32  H    5.428565   0.955448   6.773521   3.575659   4.486648
    33  H    4.731239   5.394854   0.959488   3.181679   2.325307
    34  H    5.139948   6.776220   0.952400   4.557571   3.817346
                   31         32         33         34
    31  H    0.000000
    32  H    1.521254   0.000000
    33  H    5.602041   6.164015   0.000000
    34  H    6.891819   7.530058   1.531102   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.68D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.953976   -0.215845   -1.449634
      2          6           0       -2.710354   -0.477331   -0.164596
      3          6           0       -3.741388   -1.589015   -0.281462
      4          1           0       -4.260222   -1.697950    0.663844
      5          1           0       -3.266587   -2.533919   -0.527379
      6          1           0       -4.468506   -1.357678   -1.048638
      7          7           0       -1.729564   -0.709691    0.904847
      8          1           0       -3.213465    0.460428    0.054900
      9          1           0       -1.544845   -1.698074    1.001298
     10          1           0       -2.101095   -0.411014    1.792747
     11          8           0       -2.706456   -0.251815   -2.518414
     12          1           0       -2.187981   -0.029245   -3.295455
     13          8           0       -0.776303    0.043961   -1.481019
     14          1           0        3.227320    0.817955   -2.331820
     15          6           0        2.686164   -0.075604   -2.044777
     16          8           0        1.043577   -1.629228    0.443485
     17          1           0        2.340111    1.082613    1.085967
     18          1           0        1.657557    0.014815   -2.374418
     19          1           0        3.143144   -0.925962   -2.534139
     20          6           0        2.121667   -1.541160   -0.127450
     21          1           0        1.886247    1.735189   -0.326732
     22          7           0        1.908405    0.864785    0.199673
     23          6           0        2.750916   -0.234647   -0.526954
     24          1           0        2.365422   -3.394079   -0.199114
     25          8           0        2.818811   -2.584651   -0.450323
     26          1           0        3.787352   -0.262837   -0.209475
     27          8           0        0.259519   -1.017863    2.965098
     28          8           0        1.139854    3.207782   -1.167076
     29         29           0        0.042198    0.217709    0.637278
     30         17           0       -0.712256    2.292894    1.329600
     31          1           0        0.859032   -1.596487    2.499838
     32          1           0        0.363726   -1.230253    3.890794
     33          1           0        0.546619    3.178184   -0.413542
     34          1           0        1.348698    4.126043   -1.309370
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4196957      0.3144674      0.2923066
 Leave Link  202 at Tue Jun  1 09:41:30 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1984.6019965687 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2554
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.87D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       6.34%
 GePol: Cavity surface area                          =    335.717 Ang**2
 GePol: Cavity volume                                =    357.844 Ang**3
 Leave Link  301 at Tue Jun  1 09:41:30 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  7.24D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   532   532   532   532   532 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 09:41:32 2021, MaxMem=  4294967296 cpu:        29.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 09:41:32 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991569    0.125001    0.006884    0.033446 Ang=  14.89 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39415704930    
 Leave Link  401 at Tue Jun  1 09:41:39 2021, MaxMem=  4294967296 cpu:       103.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19568748.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2553.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.42D-15 for   2551    314.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2533.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.96D-11 for   2205   2174.
 E= -2900.72570593366    
 DIIS: error= 4.18D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.72570593366     IErMin= 1 ErrMin= 4.18D-03
 ErrMax= 4.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.83D-03 MaxDP=5.51D-01              OVMax= 3.74D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.80D-03    CP:  1.02D+00
 E= -2900.77160865015     Delta-E=       -0.045902716498 Rises=F Damp=F
 DIIS: error= 9.47D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77160865015     IErMin= 2 ErrMin= 9.47D-04
 ErrMax= 9.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-03 BMatP= 1.37D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.47D-03
 Coeff-Com: -0.840D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.832D-01 0.108D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=4.93D-04 MaxDP=1.17D-01 DE=-4.59D-02 OVMax= 1.07D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.47D-04    CP:  1.03D+00  1.11D+00
 E= -2900.77293047593     Delta-E=       -0.001321825780 Rises=F Damp=F
 DIIS: error= 7.55D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77293047593     IErMin= 3 ErrMin= 7.55D-04
 ErrMax= 7.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-03 BMatP= 4.67D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03
 Coeff-Com: -0.660D-01 0.549D+00 0.517D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.655D-01 0.545D+00 0.521D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.06D-02 DE=-1.32D-03 OVMax= 7.89D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.84D-05    CP:  1.03D+00  1.11D+00  8.59D-01
 E= -2900.77359692063     Delta-E=       -0.000666444696 Rises=F Damp=F
 DIIS: error= 2.41D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77359692063     IErMin= 4 ErrMin= 2.41D-04
 ErrMax= 2.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 3.72D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
 Coeff-Com: -0.816D-02 0.135D-01 0.162D+00 0.833D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.814D-02 0.135D-01 0.162D+00 0.833D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.69D-05 MaxDP=7.19D-03 DE=-6.66D-04 OVMax= 2.39D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.17D-05    CP:  1.03D+00  1.11D+00  8.87D-01  1.03D+00
 E= -2900.77364762934     Delta-E=       -0.000050708712 Rises=F Damp=F
 DIIS: error= 2.22D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77364762934     IErMin= 5 ErrMin= 2.22D-04
 ErrMax= 2.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 1.88D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
 Coeff-Com:  0.311D-02-0.539D-01 0.265D-01 0.424D+00 0.600D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.311D-02-0.537D-01 0.264D-01 0.423D+00 0.601D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=1.25D-03 DE=-5.07D-05 OVMax= 1.63D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  1.03D+00  1.11D+00  8.95D-01  1.06D+00  1.01D+00
 E= -2900.77366516311     Delta-E=       -0.000017533763 Rises=F Damp=F
 DIIS: error= 2.04D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77366516311     IErMin= 6 ErrMin= 2.04D-04
 ErrMax= 2.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 5.37D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
 Coeff-Com:  0.222D-02-0.233D-01-0.986D-02 0.606D-01 0.236D+00 0.734D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.221D-02-0.232D-01-0.984D-02 0.605D-01 0.236D+00 0.735D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=7.24D-06 MaxDP=7.36D-04 DE=-1.75D-05 OVMax= 1.83D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.75D-06    CP:  1.03D+00  1.11D+00  8.96D-01  1.06D+00  1.10D+00
                    CP:  1.23D+00
 E= -2900.77367519950     Delta-E=       -0.000010036399 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77367519950     IErMin= 7 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-06 BMatP= 1.14D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03
 Coeff-Com: -0.178D-03 0.108D-01-0.168D-01-0.151D+00-0.135D+00 0.397D+00
 Coeff-Com:  0.895D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.178D-03 0.108D-01-0.167D-01-0.151D+00-0.135D+00 0.396D+00
 Coeff:      0.895D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=6.91D-06 MaxDP=8.41D-04 DE=-1.00D-05 OVMax= 2.56D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.29D-06    CP:  1.03D+00  1.11D+00  8.97D-01  1.07D+00  1.19D+00
                    CP:  1.42D+00  1.63D+00
 E= -2900.77368733822     Delta-E=       -0.000012138714 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77368733822     IErMin= 8 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-06 BMatP= 7.77D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com: -0.183D-02 0.230D-01 0.219D-02-0.962D-01-0.236D+00-0.486D+00
 Coeff-Com:  0.261D+00 0.153D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.183D-02 0.229D-01 0.219D-02-0.961D-01-0.236D+00-0.485D+00
 Coeff:      0.261D+00 0.153D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=1.57D-03 DE=-1.21D-05 OVMax= 4.83D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.43D-06    CP:  1.03D+00  1.11D+00  8.93D-01  1.07D+00  1.30D+00
                    CP:  1.74D+00  2.63D+00  2.67D+00
 E= -2900.77370525562     Delta-E=       -0.000017917399 Rises=F Damp=F
 DIIS: error= 1.24D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77370525562     IErMin= 9 ErrMin= 1.24D-04
 ErrMax= 1.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 5.09D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03
 Coeff-Com: -0.472D-03-0.322D-02 0.182D-01 0.129D+00 0.579D-01-0.627D+00
 Coeff-Com: -0.853D+00 0.585D+00 0.169D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.471D-03-0.321D-02 0.182D-01 0.128D+00 0.578D-01-0.626D+00
 Coeff:     -0.852D+00 0.584D+00 0.169D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=2.40D-03 DE=-1.79D-05 OVMax= 7.40D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.30D-05    CP:  1.03D+00  1.11D+00  8.89D-01  1.07D+00  1.37D+00
                    CP:  2.01D+00  3.00D+00  3.00D+00  2.47D+00
 E= -2900.77372215502     Delta-E=       -0.000016899400 Rises=F Damp=F
 DIIS: error= 5.64D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77372215502     IErMin=10 ErrMin= 5.64D-05
 ErrMax= 5.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-07 BMatP= 2.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.987D-03-0.155D-01 0.335D-02 0.968D-01 0.159D+00 0.938D-01
 Coeff-Com: -0.428D+00-0.709D+00 0.526D+00 0.127D+01
 Coeff:      0.987D-03-0.155D-01 0.335D-02 0.968D-01 0.159D+00 0.938D-01
 Coeff:     -0.428D+00-0.709D+00 0.526D+00 0.127D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=1.65D-03 DE=-1.69D-05 OVMax= 5.09D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.14D-06    CP:  1.03D+00  1.11D+00  8.91D-01  1.08D+00  1.36D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
 E= -2900.77372649170     Delta-E=       -0.000004336682 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77372649170     IErMin=11 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-08 BMatP= 8.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-03-0.131D-02-0.221D-02-0.577D-02 0.492D-02 0.119D+00
 Coeff-Com:  0.188D-01-0.105D+00-0.198D+00 0.135D+00 0.103D+01
 Coeff:      0.168D-03-0.131D-02-0.221D-02-0.577D-02 0.492D-02 0.119D+00
 Coeff:      0.188D-01-0.105D+00-0.198D+00 0.135D+00 0.103D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.64D-06 MaxDP=3.45D-04 DE=-4.34D-06 OVMax= 8.35D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  1.03D+00  1.11D+00  8.89D-01  1.08D+00  1.35D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.25D+00
 E= -2900.77372665812     Delta-E=       -0.000000166418 Rises=F Damp=F
 DIIS: error= 7.82D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77372665812     IErMin=12 ErrMin= 7.82D-06
 ErrMax= 7.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 9.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.736D-04 0.164D-02-0.116D-02-0.142D-01-0.204D-01 0.287D-01
 Coeff-Com:  0.501D-01 0.723D-01-0.137D+00-0.124D+00 0.322D+00 0.822D+00
 Coeff:     -0.736D-04 0.164D-02-0.116D-02-0.142D-01-0.204D-01 0.287D-01
 Coeff:      0.501D-01 0.723D-01-0.137D+00-0.124D+00 0.322D+00 0.822D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=7.29D-07 MaxDP=1.12D-04 DE=-1.66D-07 OVMax= 1.91D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.49D-07    CP:  1.03D+00  1.11D+00  8.89D-01  1.08D+00  1.35D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.31D+00  1.21D+00
 E= -2900.77372668371     Delta-E=       -0.000000025593 Rises=F Damp=F
 DIIS: error= 6.99D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77372668371     IErMin=13 ErrMin= 6.99D-06
 ErrMax= 6.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.390D-04 0.443D-03 0.218D-03-0.718D-03-0.356D-02-0.159D-01
 Coeff-Com: -0.133D-02 0.290D-01 0.165D-01-0.333D-01-0.151D+00 0.181D+00
 Coeff-Com:  0.978D+00
 Coeff:     -0.390D-04 0.443D-03 0.218D-03-0.718D-03-0.356D-02-0.159D-01
 Coeff:     -0.133D-02 0.290D-01 0.165D-01-0.333D-01-0.151D+00 0.181D+00
 Coeff:      0.978D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.69D-07 MaxDP=1.89D-05 DE=-2.56D-08 OVMax= 7.78D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.18D-07    CP:  1.03D+00  1.11D+00  8.89D-01  1.08D+00  1.35D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.31D+00  1.25D+00  1.29D+00
 E= -2900.77372669987     Delta-E=       -0.000000016159 Rises=F Damp=F
 DIIS: error= 6.10D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77372669987     IErMin=14 ErrMin= 6.10D-06
 ErrMax= 6.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-04-0.751D-03 0.422D-03 0.610D-02 0.894D-02-0.904D-02
 Coeff-Com: -0.229D-01-0.323D-01 0.556D-01 0.568D-01-0.134D+00-0.374D+00
 Coeff-Com: -0.541D-01 0.150D+01
 Coeff:      0.357D-04-0.751D-03 0.422D-03 0.610D-02 0.894D-02-0.904D-02
 Coeff:     -0.229D-01-0.323D-01 0.556D-01 0.568D-01-0.134D+00-0.374D+00
 Coeff:     -0.541D-01 0.150D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=4.45D-05 DE=-1.62D-08 OVMax= 1.16D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.12D-07    CP:  1.03D+00  1.11D+00  8.89D-01  1.08D+00  1.35D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.31D+00  1.36D+00  1.80D+00  1.90D+00
 E= -2900.77372671928     Delta-E=       -0.000000019417 Rises=F Damp=F
 DIIS: error= 4.73D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77372671928     IErMin=15 ErrMin= 4.73D-06
 ErrMax= 4.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 6.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-04-0.340D-03-0.145D-03 0.672D-03 0.316D-02 0.114D-01
 Coeff-Com:  0.265D-02-0.247D-01-0.960D-02 0.254D-01 0.110D+00-0.220D+00
 Coeff-Com: -0.937D+00 0.269D+00 0.177D+01
 Coeff:      0.274D-04-0.340D-03-0.145D-03 0.672D-03 0.316D-02 0.114D-01
 Coeff:      0.265D-02-0.247D-01-0.960D-02 0.254D-01 0.110D+00-0.220D+00
 Coeff:     -0.937D+00 0.269D+00 0.177D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=5.53D-07 MaxDP=4.62D-05 DE=-1.94D-08 OVMax= 1.88D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  1.03D+00  1.11D+00  8.89D-01  1.08D+00  1.35D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.31D+00  1.47D+00  2.48D+00  3.00D+00  2.24D+00
 E= -2900.77372673985     Delta-E=       -0.000000020569 Rises=F Damp=F
 DIIS: error= 2.47D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77372673985     IErMin=16 ErrMin= 2.47D-06
 ErrMax= 2.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 4.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-04 0.433D-03-0.300D-03-0.405D-02-0.467D-02 0.653D-02
 Coeff-Com:  0.207D-01 0.114D-01-0.379D-01-0.332D-01 0.127D+00 0.183D+00
 Coeff-Com: -0.245D+00-0.845D+00 0.528D+00 0.129D+01
 Coeff:     -0.174D-04 0.433D-03-0.300D-03-0.405D-02-0.467D-02 0.653D-02
 Coeff:      0.207D-01 0.114D-01-0.379D-01-0.332D-01 0.127D+00 0.183D+00
 Coeff:     -0.245D+00-0.845D+00 0.528D+00 0.129D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.96D-07 MaxDP=3.39D-05 DE=-2.06D-08 OVMax= 1.33D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.03D+00  1.11D+00  8.89D-01  1.08D+00  1.35D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.32D+00  1.47D+00  2.83D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00
 E= -2900.77372674672     Delta-E=       -0.000000006864 Rises=F Damp=F
 DIIS: error= 8.05D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77372674672     IErMin=17 ErrMin= 8.05D-07
 ErrMax= 8.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 1.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-04 0.347D-03-0.143D-03-0.260D-02-0.353D-02-0.107D-03
 Coeff-Com:  0.125D-01 0.126D-01-0.188D-01-0.268D-01 0.455D-01 0.166D+00
 Coeff-Com:  0.127D+00-0.526D+00-0.218D+00 0.642D+00 0.790D+00
 Coeff:     -0.180D-04 0.347D-03-0.143D-03-0.260D-02-0.353D-02-0.107D-03
 Coeff:      0.125D-01 0.126D-01-0.188D-01-0.268D-01 0.455D-01 0.166D+00
 Coeff:      0.127D+00-0.526D+00-0.218D+00 0.642D+00 0.790D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=1.17D-05 DE=-6.86D-09 OVMax= 4.69D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.82D-08    CP:  1.03D+00  1.11D+00  8.89D-01  1.08D+00  1.35D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.33D+00  1.47D+00  2.92D+00  3.00D+00  3.00D+00
                    CP:  2.74D+00  1.32D+00
 E= -2900.77372674778     Delta-E=       -0.000000001067 Rises=F Damp=F
 DIIS: error= 3.38D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77372674778     IErMin=18 ErrMin= 3.38D-07
 ErrMax= 3.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 5.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-06-0.293D-04 0.420D-04 0.414D-03 0.472D-03-0.261D-02
 Coeff-Com: -0.131D-02-0.581D-03 0.621D-02 0.127D-02-0.231D-01-0.641D-03
 Coeff-Com:  0.121D+00 0.995D-01-0.251D+00-0.234D+00 0.296D+00 0.988D+00
 Coeff:      0.113D-06-0.293D-04 0.420D-04 0.414D-03 0.472D-03-0.261D-02
 Coeff:     -0.131D-02-0.581D-03 0.621D-02 0.127D-02-0.231D-01-0.641D-03
 Coeff:      0.121D+00 0.995D-01-0.251D+00-0.234D+00 0.296D+00 0.988D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=8.89D-08 MaxDP=1.57D-05 DE=-1.07D-09 OVMax= 2.28D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.91D-08    CP:  1.03D+00  1.11D+00  8.89D-01  1.08D+00  1.35D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.33D+00  1.47D+00  2.96D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.48D+00  1.46D+00
 E= -2900.77372674795     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.77372674795     IErMin=19 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 1.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-05-0.563D-04 0.324D-04 0.453D-03 0.656D-03-0.681D-03
 Coeff-Com: -0.173D-02-0.211D-02 0.407D-02 0.384D-02-0.115D-01-0.270D-01
 Coeff-Com: -0.692D-03 0.111D+00-0.876D-02-0.169D+00-0.724D-01 0.236D+00
 Coeff-Com:  0.937D+00
 Coeff:      0.267D-05-0.563D-04 0.324D-04 0.453D-03 0.656D-03-0.681D-03
 Coeff:     -0.173D-02-0.211D-02 0.407D-02 0.384D-02-0.115D-01-0.270D-01
 Coeff:     -0.692D-03 0.111D+00-0.876D-02-0.169D+00-0.724D-01 0.236D+00
 Coeff:      0.937D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.24D-08 MaxDP=4.52D-06 DE=-1.62D-10 OVMax= 6.78D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  1.03D+00  1.11D+00  8.89D-01  1.08D+00  1.35D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.33D+00  1.47D+00  2.95D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.56D+00  1.55D+00  1.19D+00
 E= -2900.77372674811     Delta-E=       -0.000000000164 Rises=F Damp=F
 DIIS: error= 2.03D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77372674811     IErMin=20 ErrMin= 2.03D-07
 ErrMax= 2.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 3.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.346D-06-0.111D-05-0.549D-05-0.244D-04-0.457D-04 0.708D-03
 Coeff-Com: -0.174D-03-0.165D-04-0.990D-03 0.323D-03 0.387D-02-0.592D-02
 Coeff-Com: -0.372D-01-0.348D-02 0.732D-01 0.271D-01-0.971D-01-0.206D+00
 Coeff-Com:  0.214D+00 0.103D+01
 Coeff:      0.346D-06-0.111D-05-0.549D-05-0.244D-04-0.457D-04 0.708D-03
 Coeff:     -0.174D-03-0.165D-04-0.990D-03 0.323D-03 0.387D-02-0.592D-02
 Coeff:     -0.372D-01-0.348D-02 0.732D-01 0.271D-01-0.971D-01-0.206D+00
 Coeff:      0.214D+00 0.103D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=3.24D-06 DE=-1.64D-10 OVMax= 4.06D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.77372674809     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 1.73D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77372674811     IErMin=20 ErrMin= 1.73D-07
 ErrMax= 1.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04-0.177D-04-0.119D-03-0.197D-03 0.650D-03 0.201D-03
 Coeff-Com:  0.471D-03-0.165D-02-0.672D-03 0.576D-02 0.111D-01-0.517D-02
 Coeff-Com: -0.570D-01 0.126D-01 0.963D-01 0.376D-01-0.151D+00-0.566D+00
 Coeff-Com: -0.248D-01 0.164D+01
 Coeff:      0.103D-04-0.177D-04-0.119D-03-0.197D-03 0.650D-03 0.201D-03
 Coeff:      0.471D-03-0.165D-02-0.672D-03 0.576D-02 0.111D-01-0.517D-02
 Coeff:     -0.570D-01 0.126D-01 0.963D-01 0.376D-01-0.151D+00-0.566D+00
 Coeff:     -0.248D-01 0.164D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=2.81D-06 DE= 2.36D-11 OVMax= 5.84D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.27D-08    CP:  1.00D+00
 E= -2900.77372674816     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77372674816     IErMin=20 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-12 BMatP= 1.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.373D-05-0.228D-04 0.529D-04-0.420D-03 0.568D-03-0.360D-03
 Coeff-Com:  0.237D-03-0.301D-03-0.295D-03 0.860D-02 0.263D-01-0.104D-01
 Coeff-Com: -0.521D-01-0.562D-02 0.825D-01 0.117D+00-0.311D+00-0.911D+00
 Coeff-Com:  0.330D+00 0.173D+01
 Coeff:     -0.373D-05-0.228D-04 0.529D-04-0.420D-03 0.568D-03-0.360D-03
 Coeff:      0.237D-03-0.301D-03-0.295D-03 0.860D-02 0.263D-01-0.104D-01
 Coeff:     -0.521D-01-0.562D-02 0.825D-01 0.117D+00-0.311D+00-0.911D+00
 Coeff:      0.330D+00 0.173D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.97D-08 MaxDP=2.06D-06 DE=-7.37D-11 OVMax= 8.16D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.31D-08    CP:  1.00D+00  2.18D+00
 E= -2900.77372674814     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 6.39D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77372674816     IErMin=20 ErrMin= 6.39D-08
 ErrMax= 6.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 7.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-04 0.184D-04-0.152D-03 0.214D-03-0.927D-04 0.199D-03
 Coeff-Com: -0.160D-03-0.816D-03-0.266D-02-0.967D-03 0.169D-01-0.595D-03
 Coeff-Com: -0.325D-01-0.112D-01 0.568D-01 0.194D+00-0.291D-01-0.612D+00
 Coeff-Com:  0.572D-01 0.136D+01
 Coeff:     -0.109D-04 0.184D-04-0.152D-03 0.214D-03-0.927D-04 0.199D-03
 Coeff:     -0.160D-03-0.816D-03-0.266D-02-0.967D-03 0.169D-01-0.595D-03
 Coeff:     -0.325D-01-0.112D-01 0.568D-01 0.194D+00-0.291D-01-0.612D+00
 Coeff:      0.572D-01 0.136D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=1.25D-06 DE= 2.18D-11 OVMax= 4.20D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.37D-09    CP:  1.00D+00  2.73D+00  1.56D+00
 E= -2900.77372674821     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 2.84D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77372674821     IErMin=20 ErrMin= 2.84D-08
 ErrMax= 2.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-13 BMatP= 2.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-04 0.195D-03-0.173D-03 0.114D-03-0.120D-03 0.794D-04
 Coeff-Com:  0.996D-04-0.414D-02-0.116D-01 0.792D-02 0.216D-01-0.580D-02
 Coeff-Com: -0.331D-01-0.251D-01 0.169D+00 0.324D+00-0.300D+00-0.631D+00
 Coeff-Com:  0.400D+00 0.109D+01
 Coeff:     -0.273D-04 0.195D-03-0.173D-03 0.114D-03-0.120D-03 0.794D-04
 Coeff:      0.996D-04-0.414D-02-0.116D-01 0.792D-02 0.216D-01-0.580D-02
 Coeff:     -0.331D-01-0.251D-01 0.169D+00 0.324D+00-0.300D+00-0.631D+00
 Coeff:      0.400D+00 0.109D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=8.70D-09 MaxDP=1.03D-06 DE=-7.00D-11 OVMax= 1.89D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.56D-09    CP:  1.00D+00  2.97D+00  1.74D+00  1.55D+00
 E= -2900.77372674819     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 1.36D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77372674821     IErMin=20 ErrMin= 1.36D-08
 ErrMax= 1.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 7.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.683D-04-0.265D-04-0.114D-03 0.118D-03 0.492D-03
 Coeff-Com:  0.239D-03-0.200D-02-0.443D-02 0.439D-02 0.970D-02-0.263D-02
 Coeff-Com: -0.262D-01-0.366D-01 0.670D-01 0.148D+00-0.106D+00-0.399D+00
 Coeff-Com:  0.137D+00 0.121D+01
 Coeff:      0.103D-03-0.683D-04-0.265D-04-0.114D-03 0.118D-03 0.492D-03
 Coeff:      0.239D-03-0.200D-02-0.443D-02 0.439D-02 0.970D-02-0.263D-02
 Coeff:     -0.262D-01-0.366D-01 0.670D-01 0.148D+00-0.106D+00-0.399D+00
 Coeff:      0.137D+00 0.121D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=4.81D-09 MaxDP=8.34D-07 DE= 1.36D-11 OVMax= 7.80D-07

 Error on total polarization charges =  0.01306
 SCF Done:  E(UBHandHLYP) =  -2900.77372675     A.U. after   25 cycles
            NFock= 25  Conv=0.48D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.896511958362D+03 PE=-1.084426392830D+04 EE= 3.062376246623D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jun  1 09:50:06 2021, MaxMem=  4294967296 cpu:      8083.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.74546959D+02


 **** Warning!!: The largest beta MO coefficient is  0.74606446D+02

 Leave Link  801 at Tue Jun  1 09:50:07 2021, MaxMem=  4294967296 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 09:50:09 2021, MaxMem=  4294967296 cpu:        35.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 09:50:10 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     250
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 09:59:38 2021, MaxMem=  4294967296 cpu:      9071.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.27D+02 2.34D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.32D+01 3.88D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.85D-01 1.17D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.08D-03 5.48D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.49D-05 6.11D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.85D-07 4.71D-05.
     98 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.49D-09 2.92D-06.
     48 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.13D-11 2.55D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.05D-13 2.06D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 4.05D-15 3.33D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 3.23D-16 1.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   766 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      177.63 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 10:48:42 2021, MaxMem=  4294967296 cpu:     47083.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     250
 Leave Link  701 at Tue Jun  1 10:48:57 2021, MaxMem=  4294967296 cpu:       239.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 10:48:57 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 10:56:09 2021, MaxMem=  4294967296 cpu:      6899.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.50343422D+00-3.47909250D+00-3.18972076D-01
 Polarizability= 1.88753717D+02 4.77856393D-02 1.74699844D+02
                -9.70417212D+00 2.24181001D+00 1.69432895D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000668038   -0.000405909   -0.000353396
      2        6           0.000277389    0.000583852    0.000163709
      3        6          -0.000044784    0.000047203   -0.000128495
      4        1          -0.000015685   -0.000028623    0.000072198
      5        1          -0.000031116   -0.000050764   -0.000010942
      6        1          -0.000012436   -0.000058875    0.000011041
      7        7          -0.000147405   -0.000048426   -0.000164861
      8        1          -0.000015752   -0.000232845    0.000122023
      9        1           0.000280443   -0.000107615    0.000253912
     10        1          -0.000492224    0.000039845    0.000124541
     11        8          -0.000333707   -0.000222442    0.000418759
     12        1           0.000008061    0.000155981   -0.000248377
     13        8           0.000052994    0.000576045    0.000712505
     14        1          -0.000320601    0.000012634    0.000125616
     15        6          -0.001801625   -0.004022348   -0.003699544
     16        8           0.007971497   -0.005540506    0.006252013
     17        1           0.002585116    0.000199285    0.000908044
     18        1           0.000179224    0.000359832    0.000450575
     19        1           0.000717095    0.000594122   -0.000695537
     20        6          -0.005571754    0.005396852   -0.004111826
     21        1           0.004518354    0.003696988    0.004999465
     22        7           0.025890565    0.023831185    0.020764164
     23        6          -0.028420130   -0.015634625   -0.017558381
     24        1          -0.000285308   -0.000116208   -0.000030286
     25        8           0.001757977    0.000066263    0.000825735
     26        1          -0.002776365   -0.004430238   -0.005349218
     27        8           0.002143147    0.002445335   -0.002280502
     28        8          -0.000045688   -0.000934932   -0.000148695
     29       29           0.000538478   -0.001562911   -0.000165168
     30       17          -0.000324622   -0.000530425   -0.000131474
     31        1          -0.000616179    0.002685850   -0.001987144
     32        1          -0.001298293   -0.003095934    0.001464203
     33        1          -0.004310947   -0.003712438   -0.000208109
     34        1           0.000612320    0.000044792   -0.000396548
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.028420130 RMS     0.005843037
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 10:56:09 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.044136476 RMS     0.003921964
 Search for a local minimum.
 Step number   2 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .39220D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.53D-02 DEPred=-1.62D-02 R= 9.44D-01
 TightC=F SS=  1.41D+00  RLast= 4.38D-01 DXNew= 5.0454D-01 1.3145D+00
 Trust test= 9.44D-01 RLast= 4.38D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00857  -0.00264   0.00007   0.00047   0.00145
     Eigenvalues ---    0.00192   0.00273   0.00283   0.00300   0.00522
     Eigenvalues ---    0.00532   0.00872   0.00933   0.01256   0.01500
     Eigenvalues ---    0.01841   0.01893   0.01999   0.02036   0.02231
     Eigenvalues ---    0.02656   0.02956   0.03312   0.03684   0.03869
     Eigenvalues ---    0.04052   0.04283   0.04421   0.04668   0.04690
     Eigenvalues ---    0.04750   0.04844   0.04864   0.05048   0.05272
     Eigenvalues ---    0.05688   0.05952   0.06056   0.07020   0.07726
     Eigenvalues ---    0.08334   0.08656   0.09928   0.10362   0.10571
     Eigenvalues ---    0.11354   0.12522   0.13060   0.13153   0.13267
     Eigenvalues ---    0.14653   0.15213   0.15378   0.15900   0.15982
     Eigenvalues ---    0.16071   0.16679   0.18436   0.19732   0.20116
     Eigenvalues ---    0.20249   0.25205   0.25540   0.25962   0.26280
     Eigenvalues ---    0.27807   0.30416   0.31203   0.33970   0.35438
     Eigenvalues ---    0.35768   0.35814   0.35945   0.36059   0.36117
     Eigenvalues ---    0.36695   0.36773   0.37236   0.38051   0.43878
     Eigenvalues ---    0.46162   0.46929   0.47229   0.47991   0.48854
     Eigenvalues ---    0.50600   0.51848   0.55084   0.55248   0.56837
     Eigenvalues ---    0.57313   0.57972   0.71508   0.82367   0.89305
     Eigenvalues ---    1.27092
 Eigenvalue     1 is  -8.57D-03 should be greater than     0.000000 Eigenvector:
                          A53       D41       D39       D40       A29
   1                   -0.61886  -0.48509   0.26448   0.25062  -0.22165
                          D69       R19       A55       D68       D67
   1                    0.21352   0.20736   0.15009   0.12672   0.10895
 Eigenvalue     2 is  -2.64D-03 should be greater than     0.000000 Eigenvector:
                          D69       D41       D39       D40       R19
   1                    0.90793   0.39724   0.07447   0.07281  -0.05195
                          A53       D28       D27       A48       D52
   1                    0.04987   0.01550   0.01086  -0.01066  -0.01029
 RFO step:  Lambda=-1.37548903D-02 EMin=-8.56960207D-03
 Quintic linear search produced a step of  0.73994.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.755
 Iteration  1 RMS(Cart)=  0.18525512 RMS(Int)=  0.01763560
 Iteration  2 RMS(Cart)=  0.03696457 RMS(Int)=  0.00255993
 Iteration  3 RMS(Cart)=  0.00308745 RMS(Int)=  0.00027163
 Iteration  4 RMS(Cart)=  0.00002353 RMS(Int)=  0.00027123
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00027123
 ITry= 1 IFail=0 DXMaxC= 1.47D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86080  -0.00007   0.00092  -0.00121  -0.00029   2.86051
    R2        2.47100   0.00034   0.00029  -0.00371  -0.00342   2.46758
    R3        2.27976  -0.00013   0.00036   0.00365   0.00401   2.28377
    R4        2.87371  -0.00002   0.00034  -0.00003   0.00031   2.87402
    R5        2.77709   0.00094   0.00036  -0.00012   0.00023   2.77733
    R6        2.05337   0.00013  -0.00024   0.00004  -0.00020   2.05317
    R7        2.04812  -0.00006   0.00011  -0.00037  -0.00025   2.04786
    R8        2.05169  -0.00006   0.00001  -0.00072  -0.00071   2.05098
    R9        2.04473   0.00004  -0.00011   0.00027   0.00016   2.04489
   R10        1.90883   0.00000  -0.00022   0.00049   0.00027   1.90910
   R11        1.90442   0.00006  -0.00049   0.00061   0.00013   1.90454
   R12        3.81276   0.00107   0.00279  -0.02222  -0.01944   3.79332
   R13        1.81467  -0.00025  -0.00004  -0.00007  -0.00010   1.81457
   R14        2.04727  -0.00015   0.00023  -0.00084  -0.00061   2.04667
   R15        2.04830  -0.00008  -0.00077   0.00249   0.00173   2.05003
   R16        2.04529   0.00026  -0.00039   0.00009  -0.00030   2.04499
   R17        2.88657  -0.00244   0.00169  -0.00133   0.00036   2.88692
   R18        2.31135  -0.00945  -0.00686   0.00546  -0.00140   2.30995
   R19        3.90205   0.00319   0.05984  -0.10233  -0.04249   3.85956
   R20        1.90791   0.00029  -0.00044   0.00257   0.00214   1.91005
   R21        2.84247   0.00026   0.00234   0.00119   0.00353   2.84600
   R22        2.44873   0.00118   0.00273  -0.00827  -0.00553   2.44320
   R23        1.92269   0.00202   0.00111   0.00244   0.00355   1.92624
   R24        3.50075   0.00027   0.00120   0.00865   0.00962   3.51037
   R25        3.72443   0.00551   0.02367   0.11361   0.13751   3.86194
   R26        2.95581  -0.04414  -0.15220  -0.07283  -0.22503   2.73078
   R27        3.82311  -0.00005   0.01105  -0.01942  -0.00838   3.81473
   R28        2.04910  -0.00136  -0.00075  -0.00060  -0.00136   2.04774
   R29        1.81634   0.00002  -0.00043   0.00129   0.00086   1.81720
   R30        1.80337   0.00024  -0.00123   0.00277   0.00154   1.80491
   R31        1.80554  -0.00287  -0.00260  -0.00267  -0.00527   1.80026
   R32        1.81317   0.00049   0.00068  -0.00220  -0.00159   1.81158
   R33        1.79978   0.00009   0.00006   0.00039   0.00045   1.80023
   R34        4.37295   0.00060   0.00037  -0.03657  -0.03620   4.33675
    A1        1.98399  -0.00042  -0.00009   0.00200   0.00190   1.98589
    A2        2.14959   0.00078  -0.00021  -0.00056  -0.00078   2.14881
    A3        2.14889  -0.00035   0.00031  -0.00116  -0.00086   2.14802
    A4        1.98208  -0.00115  -0.00063  -0.00284  -0.00346   1.97862
    A5        1.88765   0.00169   0.00080  -0.00586  -0.00505   1.88260
    A6        1.82734  -0.00005  -0.00009   0.00616   0.00607   1.83340
    A7        1.97451  -0.00035  -0.00003   0.00469   0.00465   1.97916
    A8        1.90975   0.00033  -0.00060  -0.00037  -0.00097   1.90878
    A9        1.87388  -0.00042   0.00061  -0.00164  -0.00103   1.87286
   A10        1.90817   0.00005  -0.00008   0.00060   0.00052   1.90869
   A11        1.93599   0.00002   0.00008   0.00135   0.00143   1.93742
   A12        1.93244  -0.00009   0.00045  -0.00314  -0.00269   1.92975
   A13        1.89592   0.00000  -0.00037   0.00052   0.00016   1.89608
   A14        1.89463   0.00000   0.00012  -0.00026  -0.00014   1.89449
   A15        1.89584   0.00003  -0.00022   0.00096   0.00074   1.89658
   A16        1.92436  -0.00049   0.00125   0.00337   0.00465   1.92901
   A17        1.92650  -0.00116  -0.00168   0.01203   0.01030   1.93680
   A18        2.00081   0.00266   0.00268  -0.02911  -0.02641   1.97440
   A19        1.84761   0.00043   0.00013  -0.00199  -0.00192   1.84569
   A20        1.87742  -0.00070  -0.00387   0.01768   0.01382   1.89124
   A21        1.88006  -0.00088   0.00126  -0.00001   0.00126   1.88132
   A22        1.92230  -0.00027   0.00012   0.00002   0.00014   1.92244
   A23        1.90143  -0.00023   0.00134  -0.00285  -0.00151   1.89992
   A24        1.89370   0.00041  -0.00081   0.00122   0.00041   1.89412
   A25        1.90496   0.00049   0.00155  -0.00231  -0.00075   1.90420
   A26        1.90574   0.00037  -0.00003  -0.00007  -0.00010   1.90564
   A27        1.92955   0.00077  -0.00259   0.00192  -0.00067   1.92888
   A28        1.92791  -0.00179   0.00059   0.00200   0.00258   1.93050
   A29        2.14420  -0.00136  -0.02504   0.14724   0.12220   2.26640
   A30        2.15947  -0.00156  -0.00876  -0.01217  -0.02097   2.13849
   A31        2.13239   0.00197   0.00463   0.00268   0.00727   2.13966
   A32        1.99130  -0.00041   0.00416   0.00934   0.01346   2.00476
   A33        2.74791   0.00247   0.02635  -0.03090  -0.00569   2.74223
   A34        2.29687   0.00218   0.02617  -0.02850  -0.00160   2.29527
   A35        1.85347   0.00182   0.00235  -0.00753  -0.00517   1.84829
   A36        1.90619  -0.00079   0.00762   0.00024   0.00777   1.91396
   A37        1.84789   0.00016   0.00222  -0.00412  -0.00210   1.84579
   A38        1.95271  -0.00557  -0.01669   0.02348   0.00684   1.95954
   A39        1.94490  -0.00054  -0.00946   0.00067  -0.00871   1.93619
   A40        1.95253   0.00507   0.01507  -0.01402   0.00089   1.95342
   A41        1.91412   0.00018  -0.00800   0.00294  -0.00521   1.90891
   A42        1.94506  -0.00423  -0.00237  -0.00140  -0.00392   1.94114
   A43        1.91150   0.00362   0.00147   0.00474   0.00596   1.91746
   A44        1.83570   0.00629   0.02603   0.00437   0.03054   1.86623
   A45        1.87498  -0.00145  -0.00250   0.00028  -0.00193   1.87304
   A46        1.97915  -0.00418  -0.01387  -0.01056  -0.02447   1.95469
   A47        1.93826  -0.00052  -0.00189   0.00458   0.00269   1.94095
   A48        1.84321   0.00378   0.01316  -0.02600  -0.01283   1.83038
   A49        2.41260  -0.00106  -0.00394  -0.03191  -0.03742   2.37518
   A50        1.85736   0.00001  -0.00032  -0.00217  -0.00146   1.85590
   A51        1.65713  -0.00038  -0.00422   0.00902   0.00480   1.66193
   A52        1.64951  -0.00024   0.00813  -0.00716   0.00097   1.65048
   A53        2.15470  -0.00280  -0.12858   0.42147   0.29289   2.44759
   A54        3.30664  -0.00062   0.00391   0.00186   0.00577   3.31241
   A55        3.17825   0.00007   0.02429  -0.10778  -0.08350   3.09475
    D1        0.71547   0.00001  -0.00374   0.02750   0.02374   0.73921
    D2        2.92234   0.00003  -0.00361   0.02699   0.02339   2.94573
    D3       -1.36678   0.00027  -0.00262   0.02551   0.02289  -1.34388
    D4       -2.46566   0.00035  -0.00357   0.03536   0.03178  -2.43388
    D5       -0.25879   0.00037  -0.00344   0.03485   0.03142  -0.22737
    D6        1.73528   0.00061  -0.00244   0.03337   0.03093   1.76621
    D7        3.08373   0.00023  -0.00137   0.00694   0.00557   3.08930
    D8       -0.01835  -0.00014  -0.00152  -0.00093  -0.00246  -0.02081
    D9       -3.11236   0.00057   0.00014  -0.00235  -0.00221  -3.11457
   D10        1.08042   0.00052   0.00060  -0.00422  -0.00363   1.07679
   D11       -1.02577   0.00054   0.00052  -0.00423  -0.00371  -1.02948
   D12        1.01051  -0.00051  -0.00042   0.00408   0.00366   1.01417
   D13       -1.07989  -0.00055   0.00004   0.00220   0.00224  -1.07765
   D14        3.09710  -0.00053  -0.00004   0.00220   0.00216   3.09927
   D15       -1.07783   0.00002  -0.00076   0.00337   0.00261  -1.07521
   D16        3.11496  -0.00002  -0.00030   0.00150   0.00120   3.11615
   D17        1.00877  -0.00001  -0.00038   0.00149   0.00111   1.00988
   D18       -1.62783   0.00033  -0.00386   0.04136   0.03751  -1.59031
   D19        2.62017   0.00080  -0.00376   0.03457   0.03078   2.65095
   D20        0.49362   0.00093  -0.00607   0.04633   0.04028   0.53390
   D21        0.58345  -0.00012  -0.00408   0.03651   0.03244   0.61589
   D22       -1.45174   0.00035  -0.00398   0.02972   0.02571  -1.42603
   D23        2.70489   0.00048  -0.00629   0.04148   0.03521   2.74010
   D24        2.69225  -0.00021  -0.00443   0.03783   0.03340   2.72565
   D25        0.65706   0.00025  -0.00433   0.03103   0.02667   0.68374
   D26       -1.46949   0.00039  -0.00663   0.04279   0.03617  -1.43332
   D27        1.37339  -0.00031   0.04828  -0.11394  -0.06558   1.30781
   D28       -2.76288   0.00032   0.04880  -0.11595  -0.06720  -2.83008
   D29       -0.77828   0.00004   0.04768  -0.10962  -0.06198  -0.84026
   D30       -3.04424   0.00163   0.00591   0.00111   0.00696  -3.03728
   D31        1.21352  -0.00369  -0.01974  -0.00522  -0.02498   1.18854
   D32       -0.99070   0.00211  -0.00099   0.00597   0.00505  -0.98565
   D33        1.14778   0.00114   0.00487   0.00489   0.00971   1.15749
   D34       -0.87765  -0.00419  -0.02078  -0.00143  -0.02223  -0.89988
   D35       -3.08187   0.00161  -0.00203   0.00976   0.00780  -3.07407
   D36       -0.96358   0.00135   0.00623   0.00239   0.00857  -0.95500
   D37       -2.98900  -0.00397  -0.01941  -0.00394  -0.02337  -3.01237
   D38        1.08996   0.00183  -0.00067   0.00725   0.00666   1.09662
   D39       -1.55203  -0.00084   0.04791  -0.26019  -0.21224  -1.76427
   D40        1.59906  -0.00101   0.04420  -0.23935  -0.19518   1.40387
   D41        2.24691  -0.00140  -0.04578   0.19724   0.15146   2.39838
   D42       -1.89174   0.00106  -0.01703   0.05087   0.03379  -1.85795
   D43        0.20179  -0.00027  -0.00915   0.05322   0.04397   0.24576
   D44        2.31524  -0.00253  -0.01281   0.04339   0.03067   2.34592
   D45        1.24104   0.00123  -0.01357   0.03152   0.01794   1.25899
   D46       -2.94861  -0.00010  -0.00570   0.03388   0.02812  -2.92049
   D47       -0.83515  -0.00236  -0.00935   0.02404   0.01482  -0.82034
   D48        0.02111   0.00018  -0.00047  -0.00268  -0.00325   0.01786
   D49       -3.11183   0.00003  -0.00375   0.01642   0.01277  -3.09906
   D50       -1.96478  -0.00071  -0.03372   0.13521   0.10099  -1.86379
   D51        2.24010   0.00222  -0.03515   0.12655   0.09098   2.33108
   D52        0.03953   0.00024  -0.03449   0.12638   0.09133   0.13086
   D53       -1.55152  -0.00202  -0.02641   0.06956   0.04364  -1.50787
   D54        2.65336   0.00091  -0.02784   0.06090   0.03363   2.68699
   D55        0.45279  -0.00107  -0.02718   0.06074   0.03399   0.48678
   D56        2.52556  -0.00005   0.01266  -0.01833  -0.00666   2.51891
   D57       -2.58794   0.00201   0.02983  -0.07347  -0.04363  -2.63157
   D58        1.62234   0.00026   0.02523  -0.07885  -0.05374   1.56860
   D59       -0.42141   0.00028   0.01900  -0.07637  -0.05711  -0.47852
   D60       -0.54106   0.00041   0.02763  -0.06853  -0.04092  -0.58198
   D61       -2.61397  -0.00133   0.02303  -0.07392  -0.05103  -2.66500
   D62        1.62547  -0.00131   0.01680  -0.07144  -0.05439   1.57108
   D63        1.65534  -0.00070   0.01387  -0.06021  -0.04647   1.60886
   D64       -0.41757  -0.00245   0.00926  -0.06560  -0.05659  -0.47415
   D65       -2.46132  -0.00243   0.00304  -0.06311  -0.05995  -2.52127
   D66        1.21032   0.00034   0.04548  -0.13125  -0.08578   1.12454
   D67       -0.79744  -0.00164   0.04614  -0.12034  -0.07424  -0.87168
   D68       -2.99811   0.00224   0.06390  -0.14116  -0.07719  -3.07530
   D69        3.11481   0.00159   0.15054  -0.47481  -0.32427   2.79054
   D70        2.41169  -0.00023  -0.00043  -0.01525  -0.01392   2.39778
         Item               Value     Threshold  Converged?
 Maximum Force            0.044136     0.000450     NO 
 RMS     Force            0.003922     0.000300     NO 
 Maximum Displacement     1.467833     0.001800     NO 
 RMS     Displacement     0.206589     0.001200     NO 
 Predicted change in Energy=-6.444289D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 10:56:09 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.032441   -0.057264    1.430386
      2          6           0       -2.652132    0.594927    0.213023
      3          6           0       -3.642085    1.696964    0.557319
      4          1           0       -4.064753    2.098462   -0.356202
      5          1           0       -3.155109    2.502554    1.097522
      6          1           0       -4.446986    1.308032    1.167094
      7          7           0       -1.560574    1.043669   -0.662847
      8          1           0       -3.171617   -0.207628   -0.303213
      9          1           0       -1.298723    1.994474   -0.443722
     10          1           0       -1.853651    1.055920   -1.627056
     11          8           0       -2.883366   -0.291827    2.392667
     12          1           0       -2.446523   -0.746358    3.116968
     13          8           0       -0.865173   -0.364020    1.492889
     14          1           0        3.084286   -1.579262    2.108531
     15          6           0        2.664784   -0.587443    1.993161
     16          8           0        1.244947    1.568793   -0.115036
     17          1           0        2.279051   -1.042004   -1.233491
     18          1           0        1.628826   -0.605344    2.314606
     19          1           0        3.220401    0.096125    2.621726
     20          6           0        2.317766    1.261076    0.383525
     21          1           0        1.799002   -1.924022    0.038017
     22          7           0        1.889968   -0.967955   -0.303570
     23          6           0        2.763263   -0.170411    0.526793
     24          1           0        2.791748    3.028020    0.769581
     25          8           0        3.143951    2.137212    0.854007
     26          1           0        3.794480   -0.221759    0.197875
     27          8           0        0.184109    2.137315   -2.690695
     28          8           0        0.929950   -3.491336    0.526875
     29         29           0        0.077819   -0.108969   -0.534386
     30         17           0       -0.798714   -1.853102   -1.741160
     31          1           0        0.822925    2.257542   -1.990903
     32          1           0        0.256667    2.922321   -3.225539
     33          1           0        0.304786   -3.301898   -0.174756
     34          1           0        1.116219   -4.424154    0.475134
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513718   0.000000
     3  C    2.535846   1.520866   0.000000
     4  H    3.459673   2.140124   1.083683   0.000000
     5  H    2.814933   2.162028   1.085330   1.761833   0.000000
     6  H    2.786285   2.154129   1.082109   1.758212   1.760871
     7  N    2.411708   1.469699   2.499657   2.734507   2.787434
     8  H    2.079831   1.086489   2.142271   2.473570   3.050806
     9  H    2.874065   2.054693   2.565530   2.769367   2.465715
    10  H    3.258696   2.058149   2.894983   2.755165   3.348114
    11  O    1.305786   2.364456   2.810596   3.829548   3.091894
    12  H    1.868387   3.205342   3.735102   4.772271   3.890460
    13  O    1.208520   2.398095   3.582483   4.440750   3.690172
    14  H    5.381195   6.420790   7.640941   8.408883   7.524188
    15  C    4.760434   5.730313   6.859793   7.617103   6.649918
    16  O    3.971607   4.030293   4.934731   5.341499   4.658615
    17  H    5.162840   5.393377   6.765264   7.132742   6.894027
    18  H    3.806195   4.917714   6.014249   6.845482   5.833212
    19  H    5.388429   6.366891   7.342900   8.121014   6.982924
    20  C    4.664573   5.017242   5.978297   6.479580   5.657157
    21  H    4.483686   5.117453   6.556420   7.121756   6.727581
    22  N    4.384205   4.831164   6.200527   6.698088   6.281743
    23  C    4.881400   5.478202   6.672069   7.249087   6.519019
    24  H    5.764411   5.988783   6.573505   7.010212   5.979027
    25  O    5.651811   6.031922   6.806771   7.309686   6.314343
    26  H    5.958117   6.498155   7.688511   8.213280   7.518513
    27  O    5.168421   4.342212   5.038181   4.848113   5.063039
    28  O    4.624386   5.443102   6.915410   7.548028   7.275992
    29  Cu   2.883782   2.916628   4.276786   4.697382   4.464863
    30  Cl   3.847833   3.639620   5.096148   5.310364   5.708104
    31  H    5.021619   4.438198   5.171460   5.156253   5.042138
    32  H    5.982941   5.069673   5.568822   5.252286   5.523159
    33  H    4.308916   4.907033   6.411111   6.949077   6.876134
    34  H    5.467751   6.281747   7.753470   8.371267   8.161550
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.427819   0.000000
     8  H    2.466899   2.071361   0.000000
     9  H    3.602429   1.010254   2.894258   0.000000
    10  H    3.820500   1.007841   2.255249   1.609070   0.000000
    11  O    2.550782   3.587408   2.712554   3.972829   4.362902
    12  H    3.467618   4.275055   3.537461   4.637685   5.109351
    13  O    3.966268   2.666902   2.927478   3.082357   3.567545
    14  H    8.120519   6.011242   6.843553   6.204543   6.729191
    15  C    7.406246   5.250577   6.283404   5.321098   6.018543
    16  O    5.840372   2.906338   4.764149   2.599902   3.485763
    17  H    7.518314   4.406630   5.592082   4.758613   4.651387
    18  H    6.472503   4.664413   5.482282   4.789360   5.515809
    19  H    7.897689   5.877413   7.036010   5.781278   6.687253
    20  C    6.810144   4.022895   5.723813   3.781693   4.635218
    21  H    7.122735   4.537086   5.269678   5.018225   4.999439
    22  N    6.892021   4.010231   5.118373   4.354696   4.456722
    23  C    7.388063   4.645945   5.992754   4.704079   5.240119
    24  H    7.450882   4.993216   6.868917   4.390020   5.586839
    25  O    7.642505   5.062533   6.835483   4.630532   5.683387
    26  H    8.438093   5.569449   6.984111   5.591427   6.071591
    27  O    6.084183   2.890009   4.739169   2.695938   2.540316
    28  O    7.235694   5.308900   5.319271   6.000263   5.750252
    29  Cu   5.037538   2.007339   3.259142   2.515464   2.506286
    30  Cl   5.635654   3.183468   3.225825   4.091111   3.096501
    31  H    6.216629   2.986351   4.988158   2.639008   2.956406
    32  H    6.635172   3.660477   5.485408   3.319434   3.239142
    33  H    6.755098   4.754129   4.655790   5.540319   5.075293
    34  H    8.017856   6.193328   6.063865   6.919178   6.578035
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960229   0.000000
    13  O    2.210863   2.298800   0.000000
    14  H    6.111554   5.683356   4.177806   0.000000
    15  C    5.570364   5.235805   3.572224   1.083050   0.000000
    16  O    5.176239   5.425193   3.282346   4.270559   3.333135
    17  H    6.353136   6.430004   4.216510   3.479390   3.281265
    18  H    4.523745   4.155977   2.636947   1.763334   1.084829
    19  H    6.120371   5.750572   4.263558   1.757504   1.082160
    20  C    5.787913   5.848073   3.742022   3.410384   2.475555
    21  H    5.489354   5.375065   3.412930   2.461269   2.521628
    22  N    5.523727   5.527598   3.344070   2.760131   2.453589
    23  C    5.948164   5.846589   3.759838   2.142384   1.527694
    24  H    6.772201   6.869908   5.040058   4.806808   3.819010
    25  O    6.678043   6.685011   4.768376   3.922954   2.991825
    26  H    7.029627   6.909880   4.838354   2.449040   2.152439
    27  O    6.414882   6.997481   4.985985   6.727298   5.959577
    28  O    5.315959   5.063996   3.733063   3.286157   3.686765
    29  Cu   4.167697   4.484524   2.250362   4.264460   3.648263
    30  Cl   4.885886   5.248005   3.561019   5.474742   5.248130
    31  H    6.281048   6.767795   4.675368   6.053113   5.230598
    32  H    7.194081   7.809855   5.858509   7.530735   6.734411
    33  H    5.080994   4.993589   3.575048   3.988295   4.199729
    34  H    6.062156   5.761823   4.631029   3.825531   4.407132
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.022677   0.000000
    18  H    3.282895   3.633518   0.000000
    19  H    3.682531   4.128459   1.766208   0.000000
    20  C    1.222373   2.814323   2.772587   2.679814   0.000000
    21  H    3.539797   1.620226   2.636424   3.574482   3.245511
    22  N    2.624250   1.010753   2.656036   3.385214   2.371432
    23  C    2.396260   2.023051   2.161571   2.160731   1.506038
    24  H    2.303147   4.565112   4.115923   3.494308   1.869703
    25  O    2.206437   3.900399   3.456959   2.701242   1.292884
    26  H    3.131152   2.240119   3.052498   2.511110   2.100941
    27  O    2.842994   4.076799   5.887480   6.450375   3.843321
    28  O    5.110399   3.304268   3.466030   4.743885   4.952979
    29  Cu   2.086367   2.490929   3.281580   4.458579   2.781537
    30  Cl   4.304671   3.223081   4.888670   6.244001   4.891302
    31  H    2.042389   3.685238   5.232877   5.629916   2.977483
    32  H    3.533265   4.875876   6.709728   7.138739   4.475847
    33  H    4.960957   3.182100   3.901463   5.278986   5.018416
    34  H    6.023313   3.963650   4.269630   5.428478   5.811536
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.019323   0.000000
    23  C    2.060061   1.445068   0.000000
    24  H    5.103278   4.234698   3.207759   0.000000
    25  O    4.355267   3.543235   2.361592   0.961620   0.000000
    26  H    2.627772   2.106044   1.083620   3.448679   2.533465
    27  O    5.152495   4.272121   4.725449   4.423420   4.617963
    28  O    1.857608   2.824664   3.793360   6.784335   6.057175
    29  Cu   2.566035   2.018667   2.888164   4.348153   4.046496
    30  Cl   3.149386   3.174770   4.545629   6.559008   6.180785
    31  H    4.749180   3.793350   3.999833   3.477093   3.673575
    32  H    6.042899   5.132233   5.470650   4.732736   5.059199
    33  H    2.043648   2.824303   4.042585   6.866193   6.221184
    34  H    2.628294   3.626346   4.561771   7.643886   6.877992
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.190746   0.000000
    28  O    4.359347   6.526159   0.000000
    29  Cu   3.789789   3.115567   3.645931   0.000000
    30  Cl   5.245814   4.217936   3.288781   2.294910   0.000000
    31  H    4.446102   0.955117   6.276963   2.876977   4.426000
    32  H    5.841328   0.952658   7.461161   4.057463   5.110956
    33  H    4.669483   5.994125   0.958648   3.221124   2.402154
    34  H    4.991000   7.344670   0.952640   4.551729   3.897338
                   31         32         33         34
    31  H    0.000000
    32  H    1.512251   0.000000
    33  H    5.871475   6.931846   0.000000
    34  H    7.128283   8.270702   1.529785   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.45D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.033220    0.472237   -1.350966
      2          6           0       -2.698125   -0.376193   -0.288229
      3          6           0       -3.755782   -1.317994   -0.842670
      4          1           0       -4.206801   -1.871530   -0.027472
      5          1           0       -3.319765   -2.024188   -1.542040
      6          1           0       -4.531696   -0.761050   -1.351326
      7          7           0       -1.640985   -1.064736    0.465679
      8          1           0       -3.166692    0.334058    0.387379
      9          1           0       -1.440161   -1.964599    0.052730
     10          1           0       -1.937780   -1.256943    1.409455
     11          8           0       -2.863717    0.954128   -2.235914
     12          1           0       -2.395829    1.519498   -2.855171
     13          8           0       -0.848385    0.710148   -1.360229
     14          1           0        3.173426    1.771658   -1.750477
     15          6           0        2.690445    0.806219   -1.837969
     16          8           0        1.126847   -1.643498   -0.205843
     17          1           0        2.322970    0.608898    1.416678
     18          1           0        1.658983    0.956144   -2.138740
     19          1           0        3.203151    0.233017   -2.599311
     20          6           0        2.219093   -1.308647   -0.640662
     21          1           0        1.905443    1.763095    0.359023
     22          7           0        1.933340    0.753306    0.495289
     23          6           0        2.756455    0.090181   -0.490088
     24          1           0        2.579612   -2.984481   -1.387249
     25          8           0        2.988809   -2.119758   -1.289649
     26          1           0        3.787623    0.006631   -0.167683
     27          8           0        0.022121   -2.662342    2.207484
     28          8           0        1.141023    3.449753    0.212215
     29         29           0        0.068757   -0.017369    0.561671
     30         17           0       -0.697958    1.492543    2.110518
     31          1           0        0.654424   -2.676112    1.491766
     32          1           0        0.041965   -3.543808    2.568290
     33          1           0        0.502375    3.159916    0.865766
     34          1           0        1.386838    4.337990    0.453323
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4223766      0.3107792      0.2831882
 Leave Link  202 at Tue Jun  1 10:56:09 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1979.4281224722 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2573
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.75D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       7.00%
 GePol: Cavity surface area                          =    338.002 Ang**2
 GePol: Cavity volume                                =    358.332 Ang**3
 Leave Link  301 at Tue Jun  1 10:56:09 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  7.50D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   528   528   528   528   529 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 10:56:10 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 10:56:10 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.974984   -0.222263    0.001334   -0.002096 Ang= -25.69 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.40054600229    
 Leave Link  401 at Tue Jun  1 10:56:14 2021, MaxMem=  4294967296 cpu:        64.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19860987.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    301.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.69D-15 for   2043    143.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    128.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.39D-10 for   1823   1814.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.66D-15 for    474.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.09D-14 for   2043    143.
 Iteration    2 A^-1*A deviation from unit magnitude is 2.00D-15 for    308.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.06D-16 for   1446   1116.
 E= -2900.67385355660    
 DIIS: error= 6.86D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.67385355660     IErMin= 1 ErrMin= 6.86D-03
 ErrMax= 6.86D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-01 BMatP= 3.24D-01
 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.86D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 GapD=    0.454 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.44D-03 MaxDP=2.83D-01              OVMax= 8.18D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.37D-03    CP:  1.04D+00
 E= -2900.77341559877     Delta-E=       -0.099562042166 Rises=F Damp=F
 DIIS: error= 2.00D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77341559877     IErMin= 2 ErrMin= 2.00D-03
 ErrMax= 2.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 3.24D-01
 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02
 Coeff-Com: -0.456D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.447D-01 0.104D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.52D-04 MaxDP=6.22D-02 DE=-9.96D-02 OVMax= 2.29D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.18D-04    CP:  1.03D+00  1.05D+00
 E= -2900.77588528033     Delta-E=       -0.002469681561 Rises=F Damp=F
 DIIS: error= 2.37D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77588528033     IErMin= 2 ErrMin= 2.00D-03
 ErrMax= 2.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-02 BMatP= 1.50D-02
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02
 Coeff-Com: -0.647D-01 0.531D+00 0.534D+00
 Coeff-En:   0.000D+00 0.851D-01 0.915D+00
 Coeff:     -0.632D-01 0.520D+00 0.543D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.91D-04 MaxDP=5.90D-02 DE=-2.47D-03 OVMax= 1.05D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.14D-04    CP:  1.04D+00  1.05D+00  7.03D-01
 E= -2900.77806174563     Delta-E=       -0.002176465306 Rises=F Damp=F
 DIIS: error= 3.44D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77806174563     IErMin= 4 ErrMin= 3.44D-04
 ErrMax= 3.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-04 BMatP= 1.32D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03
 Coeff-Com: -0.122D-01 0.456D-01 0.163D+00 0.803D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.121D-01 0.454D-01 0.163D+00 0.804D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.52D-05 MaxDP=7.53D-03 DE=-2.18D-03 OVMax= 2.59D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.18D-05    CP:  1.04D+00  1.05D+00  7.35D-01  9.58D-01
 E= -2900.77815338147     Delta-E=       -0.000091635833 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77815338147     IErMin= 5 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 4.61D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03
 Coeff-Com:  0.116D-02-0.368D-01 0.262D-01 0.424D+00 0.586D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.115D-02-0.367D-01 0.261D-01 0.423D+00 0.587D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.26D-05 MaxDP=4.06D-03 DE=-9.16D-05 OVMax= 1.22D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.58D-05    CP:  1.04D+00  1.05D+00  7.33D-01  1.02D+00  8.24D-01
 E= -2900.77818245571     Delta-E=       -0.000029074242 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77818245571     IErMin= 6 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.30D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com:  0.181D-02-0.200D-01-0.113D-01 0.547D-01 0.227D+00 0.748D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.181D-02-0.200D-01-0.113D-01 0.546D-01 0.226D+00 0.749D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=1.02D-03 DE=-2.91D-05 OVMax= 1.37D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.10D-06    CP:  1.04D+00  1.05D+00  7.39D-01  1.04D+00  8.42D-01
                    CP:  1.17D+00
 E= -2900.77819216025     Delta-E=       -0.000009704546 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77819216025     IErMin= 7 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 1.45D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com:  0.841D-03-0.501D-02-0.113D-01-0.441D-01 0.210D-01 0.395D+00
 Coeff-Com:  0.644D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.840D-03-0.500D-02-0.113D-01-0.440D-01 0.210D-01 0.394D+00
 Coeff:      0.644D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.96D-06 MaxDP=5.99D-04 DE=-9.70D-06 OVMax= 1.15D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.56D-06    CP:  1.04D+00  1.05D+00  7.41D-01  1.04D+00  8.77D-01
                    CP:  1.25D+00  1.25D+00
 E= -2900.77819897158     Delta-E=       -0.000006811330 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77819897158     IErMin= 8 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-06 BMatP= 7.91D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com: -0.106D-02 0.139D-01 0.446D-02-0.591D-01-0.168D+00-0.412D+00
 Coeff-Com:  0.214D+00 0.141D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D-02 0.139D-01 0.445D-02-0.590D-01-0.168D+00-0.412D+00
 Coeff:      0.214D+00 0.141D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.09D-06 MaxDP=1.16D-03 DE=-6.81D-06 OVMax= 2.67D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.43D-06    CP:  1.04D+00  1.05D+00  7.41D-01  1.04D+00  9.16D-01
                    CP:  1.43D+00  1.85D+00  2.41D+00
 E= -2900.77821182127     Delta-E=       -0.000012849691 Rises=F Damp=F
 DIIS: error= 9.32D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77821182127     IErMin= 9 ErrMin= 9.32D-05
 ErrMax= 9.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 4.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-02 0.867D-02 0.122D-01 0.264D-01-0.685D-01-0.458D+00
 Coeff-Com: -0.557D+00 0.366D+00 0.167D+01
 Coeff:     -0.110D-02 0.867D-02 0.122D-01 0.264D-01-0.685D-01-0.458D+00
 Coeff:     -0.557D+00 0.366D+00 0.167D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=1.78D-03 DE=-1.28D-05 OVMax= 4.04D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.06D-06    CP:  1.04D+00  1.05D+00  7.41D-01  1.04D+00  9.39D-01
                    CP:  1.64D+00  2.66D+00  3.00D+00  2.45D+00
 E= -2900.77822522903     Delta-E=       -0.000013407755 Rises=F Damp=F
 DIIS: error= 5.09D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77822522903     IErMin=10 ErrMin= 5.09D-05
 ErrMax= 5.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 2.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.602D-03-0.937D-02-0.114D-02 0.507D-01 0.115D+00 0.224D+00
 Coeff-Com: -0.296D+00-0.105D+01 0.414D+00 0.156D+01
 Coeff:      0.602D-03-0.937D-02-0.114D-02 0.507D-01 0.115D+00 0.224D+00
 Coeff:     -0.296D+00-0.105D+01 0.414D+00 0.156D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.37D-05 MaxDP=1.81D-03 DE=-1.34D-05 OVMax= 3.97D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.55D-06    CP:  1.04D+00  1.05D+00  7.43D-01  1.05D+00  9.56D-01
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2900.77823097196     Delta-E=       -0.000005742932 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77823097196     IErMin=11 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.314D-03-0.381D-02-0.199D-02 0.115D-01 0.402D-01 0.122D+00
 Coeff-Com: -0.280D-01-0.306D+00-0.125D+00 0.437D+00 0.853D+00
 Coeff:      0.314D-03-0.381D-02-0.199D-02 0.115D-01 0.402D-01 0.122D+00
 Coeff:     -0.280D-01-0.306D+00-0.125D+00 0.437D+00 0.853D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.85D-06 MaxDP=4.09D-04 DE=-5.74D-06 OVMax= 5.62D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  1.04D+00  1.05D+00  7.42D-01  1.05D+00  9.63D-01
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.20D+00
 E= -2900.77823118906     Delta-E=       -0.000000217097 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77823118906     IErMin=12 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-08 BMatP= 1.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-05 0.369D-03-0.596D-03-0.564D-02-0.732D-02 0.195D-02
 Coeff-Com:  0.498D-01 0.996D-01-0.145D+00-0.147D+00 0.380D+00 0.774D+00
 Coeff:      0.476D-05 0.369D-03-0.596D-03-0.564D-02-0.732D-02 0.195D-02
 Coeff:      0.498D-01 0.996D-01-0.145D+00-0.147D+00 0.380D+00 0.774D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.13D-07 MaxDP=7.44D-05 DE=-2.17D-07 OVMax= 2.06D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.22D-07    CP:  1.04D+00  1.05D+00  7.42D-01  1.05D+00  9.63D-01
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.60D+00
                    CP:  1.25D+00  1.10D+00
 E= -2900.77823123624     Delta-E=       -0.000000047178 Rises=F Damp=F
 DIIS: error= 9.54D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77823123624     IErMin=13 ErrMin= 9.54D-06
 ErrMax= 9.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 4.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.621D-04 0.920D-03 0.212D-03-0.437D-02-0.108D-01-0.256D-01
 Coeff-Com:  0.253D-01 0.954D-01-0.213D-01-0.147D+00-0.420D-01 0.302D+00
 Coeff-Com:  0.827D+00
 Coeff:     -0.621D-04 0.920D-03 0.212D-03-0.437D-02-0.108D-01-0.256D-01
 Coeff:      0.253D-01 0.954D-01-0.213D-01-0.147D+00-0.420D-01 0.302D+00
 Coeff:      0.827D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.01D-07 MaxDP=2.90D-05 DE=-4.72D-08 OVMax= 1.29D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.73D-07    CP:  1.04D+00  1.05D+00  7.42D-01  1.05D+00  9.63D-01
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.28D+00  1.20D+00  1.31D+00
 E= -2900.77823126287     Delta-E=       -0.000000026639 Rises=F Damp=F
 DIIS: error= 8.28D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77823126287     IErMin=14 ErrMin= 8.28D-06
 ErrMax= 8.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-05-0.281D-03 0.247D-03 0.303D-02 0.432D-02 0.342D-02
 Coeff-Com: -0.280D-01-0.563D-01 0.712D-01 0.837D-01-0.180D+00-0.397D+00
 Coeff-Com: -0.818D-01 0.158D+01
 Coeff:      0.578D-05-0.281D-03 0.247D-03 0.303D-02 0.432D-02 0.342D-02
 Coeff:     -0.280D-01-0.563D-01 0.712D-01 0.837D-01-0.180D+00-0.397D+00
 Coeff:     -0.818D-01 0.158D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.90D-07 MaxDP=4.62D-05 DE=-2.66D-08 OVMax= 1.99D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.02D-07    CP:  1.04D+00  1.05D+00  7.42D-01  1.05D+00  9.63D-01
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.63D+00
                    CP:  1.29D+00  1.31D+00  1.68D+00  1.86D+00
 E= -2900.77823130021     Delta-E=       -0.000000037331 Rises=F Damp=F
 DIIS: error= 6.38D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77823130021     IErMin=15 ErrMin= 6.38D-06
 ErrMax= 6.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-09 BMatP= 1.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.628D-04-0.980D-03-0.179D-03 0.497D-02 0.118D-01 0.285D-01
 Coeff-Com: -0.334D-01-0.106D+00 0.324D-01 0.172D+00-0.141D-02-0.422D+00
 Coeff-Com: -0.915D+00 0.341D+00 0.189D+01
 Coeff:      0.628D-04-0.980D-03-0.179D-03 0.497D-02 0.118D-01 0.285D-01
 Coeff:     -0.334D-01-0.106D+00 0.324D-01 0.172D+00-0.141D-02-0.422D+00
 Coeff:     -0.915D+00 0.341D+00 0.189D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.23D-07 MaxDP=7.00D-05 DE=-3.73D-08 OVMax= 3.48D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  1.04D+00  1.05D+00  7.42D-01  1.04D+00  9.64D-01
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.66D+00
                    CP:  1.29D+00  1.43D+00  2.22D+00  3.00D+00  2.87D+00
 E= -2900.77823134330     Delta-E=       -0.000000043094 Rises=F Damp=F
 DIIS: error= 3.03D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77823134330     IErMin=16 ErrMin= 3.03D-06
 ErrMax= 3.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 7.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04-0.129D-03-0.165D-03-0.133D-03 0.179D-02 0.512D-02
 Coeff-Com:  0.900D-02-0.857D-02-0.257D-01 0.122D-01 0.910D-01 0.682D-01
 Coeff-Com: -0.249D+00-0.755D+00 0.636D+00 0.122D+01
 Coeff:      0.130D-04-0.129D-03-0.165D-03-0.133D-03 0.179D-02 0.512D-02
 Coeff:      0.900D-02-0.857D-02-0.257D-01 0.122D-01 0.910D-01 0.682D-01
 Coeff:     -0.249D+00-0.755D+00 0.636D+00 0.122D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.70D-07 MaxDP=4.76D-05 DE=-4.31D-08 OVMax= 2.31D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.02D-07    CP:  1.04D+00  1.05D+00  7.42D-01  1.05D+00  9.64D-01
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.66D+00
                    CP:  1.31D+00  1.45D+00  2.48D+00  3.00D+00  3.00D+00
                    CP:  1.39D+00
 E= -2900.77823135556     Delta-E=       -0.000000012263 Rises=F Damp=F
 DIIS: error= 7.58D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77823135556     IErMin=17 ErrMin= 7.58D-07
 ErrMax= 7.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-10 BMatP= 2.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.722D-05 0.137D-03-0.154D-04-0.913D-03-0.151D-02-0.445D-02
 Coeff-Com:  0.104D-01 0.146D-01-0.116D-01-0.293D-01 0.295D-01 0.110D+00
 Coeff-Com:  0.110D+00-0.310D+00-0.221D+00 0.395D+00 0.909D+00
 Coeff:     -0.722D-05 0.137D-03-0.154D-04-0.913D-03-0.151D-02-0.445D-02
 Coeff:      0.104D-01 0.146D-01-0.116D-01-0.293D-01 0.295D-01 0.110D+00
 Coeff:      0.110D+00-0.310D+00-0.221D+00 0.395D+00 0.909D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.83D-07 MaxDP=1.81D-05 DE=-1.23D-08 OVMax= 6.64D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.89D-08    CP:  1.04D+00  1.05D+00  7.42D-01  1.04D+00  9.64D-01
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.66D+00
                    CP:  1.31D+00  1.45D+00  2.55D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00  1.27D+00
 E= -2900.77823135660     Delta-E=       -0.000000001033 Rises=F Damp=F
 DIIS: error= 2.40D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77823135660     IErMin=18 ErrMin= 2.40D-07
 ErrMax= 2.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-11 BMatP= 4.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-05 0.282D-04 0.177D-04-0.596D-04-0.459D-03-0.108D-02
 Coeff-Com: -0.279D-03 0.302D-02 0.240D-02-0.587D-02-0.789D-02 0.608D-02
 Coeff-Com:  0.483D-01 0.729D-01-0.130D+00-0.136D+00 0.142D+00 0.101D+01
 Coeff:     -0.215D-05 0.282D-04 0.177D-04-0.596D-04-0.459D-03-0.108D-02
 Coeff:     -0.279D-03 0.302D-02 0.240D-02-0.587D-02-0.789D-02 0.608D-02
 Coeff:      0.483D-01 0.729D-01-0.130D+00-0.136D+00 0.142D+00 0.101D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.12D-08 MaxDP=8.74D-06 DE=-1.03D-09 OVMax= 1.46D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.19D-08    CP:  1.04D+00  1.05D+00  7.42D-01  1.05D+00  9.64D-01
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.66D+00
                    CP:  1.31D+00  1.46D+00  2.54D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  1.34D+00  1.21D+00
 E= -2900.77823135673     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.77823135673     IErMin=19 ErrMin= 1.94D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 6.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.616D-06-0.148D-04 0.773D-05 0.130D-03 0.157D-03 0.331D-03
 Coeff-Com: -0.142D-02-0.191D-02 0.255D-02 0.303D-02-0.577D-02-0.147D-01
 Coeff-Com: -0.645D-02 0.631D-01 0.380D-02-0.915D-01-0.101D+00 0.242D+00
 Coeff-Com:  0.908D+00
 Coeff:      0.616D-06-0.148D-04 0.773D-05 0.130D-03 0.157D-03 0.331D-03
 Coeff:     -0.142D-02-0.191D-02 0.255D-02 0.303D-02-0.577D-02-0.147D-01
 Coeff:     -0.645D-02 0.631D-01 0.380D-02-0.915D-01-0.101D+00 0.242D+00
 Coeff:      0.908D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=3.86D-06 DE=-1.31D-10 OVMax= 2.42D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  1.04D+00  1.05D+00  7.42D-01  1.05D+00  9.64D-01
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.66D+00
                    CP:  1.31D+00  1.45D+00  2.54D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.35D+00  1.27D+00  1.06D+00
 E= -2900.77823135665     Delta-E=        0.000000000079 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77823135673     IErMin=20 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-12 BMatP= 1.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-06-0.131D-04-0.227D-06 0.722D-04 0.191D-03 0.352D-03
 Coeff-Com: -0.471D-03-0.169D-02 0.623D-03 0.285D-02-0.917D-03-0.839D-02
 Coeff-Com: -0.147D-01 0.996D-02 0.343D-01-0.514D-02-0.751D-01-0.166D+00
 Coeff-Com:  0.301D+00 0.923D+00
 Coeff:      0.759D-06-0.131D-04-0.227D-06 0.722D-04 0.191D-03 0.352D-03
 Coeff:     -0.471D-03-0.169D-02 0.623D-03 0.285D-02-0.917D-03-0.839D-02
 Coeff:     -0.147D-01 0.996D-02 0.343D-01-0.514D-02-0.751D-01-0.166D+00
 Coeff:      0.301D+00 0.923D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.08D-08 MaxDP=2.24D-06 DE= 7.91D-11 OVMax= 2.00D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.77823135668     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.77823135673     IErMin=20 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 7.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.444D-05-0.397D-05-0.473D-04-0.609D-04-0.111D-03 0.478D-03
 Coeff-Com:  0.746D-03-0.847D-03-0.119D-02 0.145D-02 0.504D-02 0.382D-02
 Coeff-Com: -0.194D-01-0.503D-02 0.289D-01 0.393D-01-0.766D-01-0.342D+00
 Coeff-Com: -0.720D-02 0.137D+01
 Coeff:      0.444D-05-0.397D-05-0.473D-04-0.609D-04-0.111D-03 0.478D-03
 Coeff:      0.746D-03-0.847D-03-0.119D-02 0.145D-02 0.504D-02 0.382D-02
 Coeff:     -0.194D-01-0.503D-02 0.289D-01 0.393D-01-0.766D-01-0.342D+00
 Coeff:     -0.720D-02 0.137D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=3.05D-06 DE=-3.46D-11 OVMax= 2.56D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.00D+00
 E= -2900.77823135667     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.77823135673     IErMin=20 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 3.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.743D-06 0.634D-05-0.390D-04-0.289D-04-0.115D-03 0.194D-03
 Coeff-Com:  0.298D-03-0.624D-03-0.431D-03 0.209D-02 0.738D-02 0.818D-02
 Coeff-Com: -0.241D-01-0.162D-01 0.353D-01 0.193D+00-0.559D-01-0.760D+00
 Coeff-Com: -0.709D+00 0.232D+01
 Coeff:      0.743D-06 0.634D-05-0.390D-04-0.289D-04-0.115D-03 0.194D-03
 Coeff:      0.298D-03-0.624D-03-0.431D-03 0.209D-02 0.738D-02 0.818D-02
 Coeff:     -0.241D-01-0.162D-01 0.353D-01 0.193D+00-0.559D-01-0.760D+00
 Coeff:     -0.709D+00 0.232D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.47D-08 MaxDP=1.91D-06 DE= 9.09D-12 OVMax= 4.54D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.21D-09    CP:  1.00D+00  1.97D+00
 E= -2900.77823135668     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 5.68D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2900.77823135673     IErMin=20 ErrMin= 5.68D-08
 ErrMax= 5.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-13 BMatP= 2.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.892D-06-0.149D-04 0.428D-04-0.203D-03 0.135D-03 0.731D-04
 Coeff-Com:  0.701D-04-0.452D-03-0.897D-03 0.370D-04 0.733D-02-0.127D-02
 Coeff-Com: -0.127D-01-0.138D-01 0.466D-01 0.186D+00-0.249D-01-0.861D+00
 Coeff-Com:  0.883D-01 0.159D+01
 Coeff:      0.892D-06-0.149D-04 0.428D-04-0.203D-03 0.135D-03 0.731D-04
 Coeff:      0.701D-04-0.452D-03-0.897D-03 0.370D-04 0.733D-02-0.127D-02
 Coeff:     -0.127D-01-0.138D-01 0.466D-01 0.186D+00-0.249D-01-0.861D+00
 Coeff:      0.883D-01 0.159D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=1.31D-06 DE=-2.73D-12 OVMax= 3.86D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.14D-09    CP:  1.00D+00  2.65D+00  1.74D+00
 E= -2900.77823135671     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 1.25D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2900.77823135673     IErMin=20 ErrMin= 1.25D-08
 ErrMax= 1.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 8.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-05 0.217D-04-0.502D-04-0.219D-04-0.218D-04 0.212D-03
 Coeff-Com: -0.133D-03-0.907D-03-0.188D-02 0.796D-03 0.573D-02-0.527D-03
 Coeff-Com: -0.145D-01-0.334D-01 0.800D-01 0.186D+00-0.124D+00-0.528D+00
 Coeff-Com:  0.497D+00 0.933D+00
 Coeff:      0.518D-05 0.217D-04-0.502D-04-0.219D-04-0.218D-04 0.212D-03
 Coeff:     -0.133D-03-0.907D-03-0.188D-02 0.796D-03 0.573D-02-0.527D-03
 Coeff:     -0.145D-01-0.334D-01 0.800D-01 0.186D+00-0.124D+00-0.528D+00
 Coeff:      0.497D+00 0.933D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.63D-09 MaxDP=3.33D-07 DE=-3.27D-11 OVMax= 1.10D-06

 Error on total polarization charges =  0.01327
 SCF Done:  E(UBHandHLYP) =  -2900.77823136     A.U. after   24 cycles
            NFock= 24  Conv=0.36D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896731227096D+03 PE=-1.083340798842D+04 EE= 3.056470407497D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Jun  1 11:04:18 2021, MaxMem=  4294967296 cpu:      7700.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.63430187D+02


 **** Warning!!: The largest beta MO coefficient is  0.63832496D+02

 Leave Link  801 at Tue Jun  1 11:04:18 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 11:04:19 2021, MaxMem=  4294967296 cpu:        16.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 11:04:20 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 11:13:46 2021, MaxMem=  4294967296 cpu:      9006.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.27D+02 1.86D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.34D+01 3.50D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.93D-01 9.62D-02.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.27D-03 4.17D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.66D-05 5.51D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.92D-07 5.65D-05.
     98 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.51D-09 2.67D-06.
     44 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.17D-11 2.56D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.19D-13 1.99D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 4.54D-15 4.11D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 5.77D-16 1.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   762 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.08 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 12:02:43 2021, MaxMem=  4294967296 cpu:     46954.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Tue Jun  1 12:02:58 2021, MaxMem=  4294967296 cpu:       237.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 12:02:58 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 12:10:11 2021, MaxMem=  4294967296 cpu:      6926.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.53242005D+00-2.64590629D+00-2.13107610D+00
 Polarizability= 1.89067667D+02 3.49957151D+00 1.72443475D+02
                -7.53382056D+00 1.92178140D+00 1.66732230D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000487257    0.000133510   -0.000138169
      2        6           0.000295926    0.000551382    0.000077131
      3        6           0.000034355   -0.000004847   -0.000325982
      4        1           0.000020525   -0.000033446   -0.000025871
      5        1           0.000101837    0.000059776    0.000136419
      6        1          -0.000014267    0.000041704    0.000025024
      7        7          -0.001529553   -0.000627532    0.000141240
      8        1           0.000223011   -0.000387910    0.000292137
      9        1          -0.000062634   -0.000317446    0.000095626
     10        1          -0.001108105    0.000683632    0.000007908
     11        8          -0.000410446   -0.000286899    0.000355785
     12        1           0.000000408    0.000001124    0.000096476
     13        8          -0.001056971    0.000563687    0.000217763
     14        1          -0.000234747   -0.000238084   -0.000016777
     15        6           0.000724817   -0.000170884    0.000259960
     16        8           0.004179349   -0.003484070    0.003307731
     17        1          -0.001519265   -0.000928091   -0.000045419
     18        1           0.000331685    0.000281639    0.000216516
     19        1           0.000342562   -0.000039731    0.000051354
     20        6          -0.001080867    0.004360638    0.000184739
     21        1           0.001776858    0.003289041    0.001796136
     22        7          -0.003792912   -0.008075662   -0.010896637
     23        6           0.003584812    0.008509172    0.009163403
     24        1           0.000001971   -0.000293038   -0.000066999
     25        8           0.001513834    0.000972265    0.000105309
     26        1           0.000866584   -0.000642833    0.000239404
     27        8           0.001134013    0.001746904    0.000341383
     28        8          -0.000518471   -0.001050388   -0.000414800
     29       29           0.000001734   -0.001103884   -0.002002825
     30       17          -0.000943742   -0.001795907   -0.000520452
     31        1          -0.000162521    0.001371137   -0.001038015
     32        1          -0.000870990   -0.000649828   -0.001219841
     33        1          -0.002847809   -0.002596848   -0.000191737
     34        1           0.000531764    0.000161717   -0.000207921
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010896637 RMS     0.002210486
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 12:10:11 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.019325423 RMS     0.002371250
 Search for a local minimum.
 Step number   3 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23712D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.50D-03 DEPred=-6.44D-03 R= 6.99D-01
 TightC=F SS=  1.41D+00  RLast= 7.12D-01 DXNew= 8.4853D-01 2.1358D+00
 Trust test= 6.99D-01 RLast= 7.12D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00029   0.00042   0.00106   0.00222   0.00229
     Eigenvalues ---    0.00262   0.00277   0.00290   0.00335   0.00413
     Eigenvalues ---    0.00552   0.00701   0.00827   0.01296   0.01481
     Eigenvalues ---    0.01574   0.01920   0.02001   0.02050   0.02073
     Eigenvalues ---    0.02509   0.02812   0.03100   0.03594   0.03868
     Eigenvalues ---    0.03968   0.04132   0.04552   0.04594   0.04745
     Eigenvalues ---    0.04759   0.04838   0.04863   0.05418   0.05583
     Eigenvalues ---    0.05800   0.05874   0.06028   0.07344   0.08061
     Eigenvalues ---    0.08761   0.09067   0.10256   0.10596   0.10787
     Eigenvalues ---    0.11934   0.13057   0.13220   0.13309   0.13528
     Eigenvalues ---    0.14743   0.15514   0.15784   0.15962   0.16137
     Eigenvalues ---    0.16195   0.17141   0.18884   0.20140   0.20242
     Eigenvalues ---    0.22602   0.25227   0.25751   0.25977   0.26148
     Eigenvalues ---    0.30044   0.30731   0.33505   0.34430   0.35556
     Eigenvalues ---    0.35713   0.35886   0.36093   0.36170   0.36261
     Eigenvalues ---    0.36730   0.36803   0.37450   0.41346   0.45104
     Eigenvalues ---    0.46428   0.46606   0.47408   0.49138   0.49613
     Eigenvalues ---    0.51045   0.52308   0.55108   0.55490   0.57060
     Eigenvalues ---    0.57914   0.57935   0.76620   0.83331   0.88280
     Eigenvalues ---    1.32039
 RFO step:  Lambda=-3.79347218D-03 EMin= 2.86223427D-04
 Quintic linear search produced a step of -0.17072.
 Iteration  1 RMS(Cart)=  0.08848564 RMS(Int)=  0.00466000
 Iteration  2 RMS(Cart)=  0.00727952 RMS(Int)=  0.00045757
 Iteration  3 RMS(Cart)=  0.00005868 RMS(Int)=  0.00045376
 Iteration  4 RMS(Cart)=  0.00000009 RMS(Int)=  0.00045376
 ITry= 1 IFail=0 DXMaxC= 3.69D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86051  -0.00016   0.00005  -0.00209  -0.00204   2.85848
    R2        2.46758   0.00065   0.00058   0.00224   0.00282   2.47040
    R3        2.28377  -0.00115  -0.00068  -0.00165  -0.00234   2.28143
    R4        2.87402  -0.00009  -0.00005  -0.00019  -0.00024   2.87378
    R5        2.77733   0.00044  -0.00004   0.00002  -0.00002   2.77731
    R6        2.05317   0.00004   0.00003   0.00068   0.00072   2.05388
    R7        2.04786   0.00001   0.00004  -0.00002   0.00002   2.04789
    R8        2.05098   0.00016   0.00012   0.00037   0.00050   2.05147
    R9        2.04489   0.00000  -0.00003   0.00012   0.00009   2.04498
   R10        1.90910  -0.00030  -0.00005  -0.00069  -0.00073   1.90837
   R11        1.90454   0.00033  -0.00002   0.00029   0.00027   1.90481
   R12        3.79332   0.00264   0.00332   0.01253   0.01585   3.80917
   R13        1.81457   0.00007   0.00002  -0.00013  -0.00011   1.81446
   R14        2.04667   0.00012   0.00010   0.00033   0.00043   2.04710
   R15        2.05003  -0.00025  -0.00030  -0.00094  -0.00123   2.04880
   R16        2.04499   0.00018   0.00005   0.00101   0.00106   2.04605
   R17        2.88692   0.00047  -0.00006  -0.00204  -0.00210   2.88482
   R18        2.30995  -0.00458   0.00024  -0.00912  -0.00888   2.30107
   R19        3.85956   0.00258   0.00725   0.15924   0.16650   4.02605
   R20        1.91005  -0.00048  -0.00037  -0.00164  -0.00201   1.90804
   R21        2.84600   0.00225  -0.00060  -0.00104  -0.00164   2.84436
   R22        2.44320   0.00144   0.00094   0.00505   0.00599   2.44919
   R23        1.92624   0.00063  -0.00061  -0.00138  -0.00198   1.92426
   R24        3.51037   0.00056  -0.00164   0.09447   0.09229   3.60267
   R25        3.86194   0.00377  -0.02348   0.26904   0.24613   4.10807
   R26        2.73078   0.01933   0.03842   0.01251   0.05092   2.78171
   R27        3.81473   0.00267   0.00143   0.00263   0.00406   3.81879
   R28        2.04774   0.00078   0.00023   0.00091   0.00114   2.04888
   R29        1.81720  -0.00027  -0.00015  -0.00062  -0.00077   1.81643
   R30        1.80491   0.00034  -0.00026  -0.00184  -0.00211   1.80280
   R31        1.80026   0.00008   0.00090  -0.00157  -0.00067   1.79960
   R32        1.81158   0.00023   0.00027  -0.00020  -0.00017   1.81141
   R33        1.80023  -0.00004  -0.00008  -0.00009  -0.00017   1.80006
   R34        4.33675   0.00200   0.00618   0.01347   0.01965   4.35640
    A1        1.98589  -0.00009  -0.00032  -0.00038  -0.00071   1.98518
    A2        2.14881   0.00022   0.00013  -0.00079  -0.00066   2.14816
    A3        2.14802  -0.00013   0.00015   0.00109   0.00123   2.14926
    A4        1.97862  -0.00080   0.00059   0.00170   0.00230   1.98092
    A5        1.88260   0.00160   0.00086   0.00396   0.00483   1.88743
    A6        1.83340  -0.00019  -0.00104  -0.00484  -0.00587   1.82753
    A7        1.97916  -0.00088  -0.00079  -0.00292  -0.00372   1.97544
    A8        1.90878   0.00049   0.00017   0.00130   0.00147   1.91025
    A9        1.87286  -0.00015   0.00018   0.00059   0.00077   1.87362
   A10        1.90869  -0.00007  -0.00009   0.00022   0.00013   1.90883
   A11        1.93742  -0.00008  -0.00024  -0.00094  -0.00118   1.93623
   A12        1.92975   0.00009   0.00046   0.00079   0.00125   1.93100
   A13        1.89608   0.00007  -0.00003   0.00000  -0.00003   1.89605
   A14        1.89449   0.00000   0.00002  -0.00012  -0.00010   1.89440
   A15        1.89658  -0.00002  -0.00013   0.00006  -0.00007   1.89651
   A16        1.92901  -0.00099  -0.00079  -0.00080  -0.00162   1.92739
   A17        1.93680  -0.00102  -0.00176  -0.01132  -0.01320   1.92360
   A18        1.97440   0.00251   0.00451   0.00579   0.01028   1.98469
   A19        1.84569   0.00030   0.00033  -0.00541  -0.00509   1.84059
   A20        1.89124  -0.00054  -0.00236  -0.01054  -0.01285   1.87838
   A21        1.88132  -0.00038  -0.00021   0.02195   0.02177   1.90308
   A22        1.92244   0.00009  -0.00002  -0.00080  -0.00082   1.92162
   A23        1.89992  -0.00011   0.00026   0.00102   0.00127   1.90118
   A24        1.89412   0.00001  -0.00007  -0.00066  -0.00073   1.89339
   A25        1.90420   0.00001   0.00013   0.00059   0.00071   1.90492
   A26        1.90564  -0.00012   0.00002  -0.00045  -0.00042   1.90521
   A27        1.92888   0.00032   0.00011   0.00471   0.00482   1.93370
   A28        1.93050  -0.00012  -0.00044  -0.00522  -0.00566   1.92483
   A29        2.26640  -0.00221  -0.02086  -0.01869  -0.03956   2.22685
   A30        2.13849   0.00314   0.00358  -0.01173  -0.00814   2.13035
   A31        2.13966  -0.00110  -0.00124   0.00998   0.00875   2.14840
   A32        2.00476  -0.00203  -0.00230   0.00165  -0.00064   2.00412
   A33        2.74223   0.00108   0.00097   0.02087   0.01972   2.76194
   A34        2.29527   0.00116   0.00027   0.03315   0.03472   2.32999
   A35        1.84829   0.00094   0.00088  -0.00006   0.00088   1.84917
   A36        1.91396   0.00062  -0.00133   0.00726   0.00586   1.91982
   A37        1.84579  -0.00177   0.00036   0.00915   0.00944   1.85523
   A38        1.95954  -0.00470  -0.00117  -0.01250  -0.01367   1.94587
   A39        1.93619  -0.00418   0.00149  -0.01117  -0.00967   1.92653
   A40        1.95342   0.00888  -0.00015   0.00853   0.00824   1.96166
   A41        1.90891  -0.00270   0.00089   0.00481   0.00568   1.91460
   A42        1.94114  -0.00293   0.00067   0.00261   0.00325   1.94439
   A43        1.91746   0.00144  -0.00102  -0.00599  -0.00706   1.91040
   A44        1.86623   0.00853  -0.00521   0.00837   0.00313   1.86937
   A45        1.87304  -0.00247   0.00033   0.01147   0.01181   1.88486
   A46        1.95469  -0.00176   0.00418  -0.01999  -0.01584   1.93885
   A47        1.94095  -0.00025  -0.00046  -0.00253  -0.00299   1.93796
   A48        1.83038   0.00287   0.00219   0.01726   0.01945   1.84983
   A49        2.37518  -0.00085   0.00639  -0.08711  -0.08249   2.29269
   A50        1.85590  -0.00001   0.00025   0.00156   0.00390   1.85980
   A51        1.66193  -0.00080  -0.00082  -0.01328  -0.01410   1.64783
   A52        1.65048  -0.00080  -0.00017   0.01460   0.01444   1.66492
   A53        2.44759  -0.00019  -0.05000  -0.10667  -0.15667   2.29092
   A54        3.31241  -0.00160  -0.00099   0.00133   0.00034   3.31275
   A55        3.09475   0.00330   0.01425   0.01935   0.03361   3.12836
    D1        0.73921   0.00029  -0.00405   0.00649   0.00244   0.74164
    D2        2.94573  -0.00020  -0.00399   0.00698   0.00299   2.94872
    D3       -1.34388   0.00025  -0.00391   0.00710   0.00318  -1.34070
    D4       -2.43388   0.00040  -0.00542   0.00355  -0.00188  -2.43577
    D5       -0.22737  -0.00008  -0.00536   0.00403  -0.00132  -0.22869
    D6        1.76621   0.00036  -0.00528   0.00415  -0.00113   1.76508
    D7        3.08930   0.00010  -0.00095   0.00057  -0.00038   3.08892
    D8       -0.02081  -0.00002   0.00042   0.00356   0.00398  -0.01683
    D9       -3.11457   0.00039   0.00038   0.00392   0.00430  -3.11028
   D10        1.07679   0.00039   0.00062   0.00437   0.00499   1.08178
   D11       -1.02948   0.00041   0.00063   0.00440   0.00503  -1.02445
   D12        1.01417  -0.00043  -0.00063  -0.00047  -0.00109   1.01308
   D13       -1.07765  -0.00042  -0.00038  -0.00002  -0.00040  -1.07805
   D14        3.09927  -0.00041  -0.00037   0.00001  -0.00036   3.09891
   D15       -1.07521  -0.00001  -0.00045  -0.00022  -0.00067  -1.07588
   D16        3.11615  -0.00001  -0.00020   0.00023   0.00002   3.11617
   D17        1.00988   0.00001  -0.00019   0.00026   0.00006   1.00995
   D18       -1.59031   0.00030  -0.00640   0.01088   0.00450  -1.58581
   D19        2.65095   0.00118  -0.00526   0.02502   0.01973   2.67069
   D20        0.53390   0.00064  -0.00688   0.00073  -0.00613   0.52777
   D21        0.61589  -0.00014  -0.00554   0.01408   0.00857   0.62445
   D22       -1.42603   0.00074  -0.00439   0.02822   0.02379  -1.40224
   D23        2.74010   0.00020  -0.00601   0.00393  -0.00207   2.73803
   D24        2.72565  -0.00017  -0.00570   0.01430   0.00862   2.73428
   D25        0.68374   0.00071  -0.00455   0.02845   0.02385   0.70759
   D26       -1.43332   0.00017  -0.00618   0.00415  -0.00201  -1.43533
   D27        1.30781   0.00071   0.01120   0.03130   0.04260   1.35041
   D28       -2.83008   0.00074   0.01147   0.02654   0.03806  -2.79202
   D29       -0.84026   0.00063   0.01058   0.02609   0.03653  -0.80374
   D30       -3.03728   0.00343  -0.00119  -0.02945  -0.03062  -3.06790
   D31        1.18854  -0.00361   0.00426  -0.04434  -0.04007   1.14847
   D32       -0.98565  -0.00032  -0.00086  -0.01620  -0.01707  -1.00273
   D33        1.15749   0.00337  -0.00166  -0.03396  -0.03561   1.12188
   D34       -0.89988  -0.00367   0.00380  -0.04885  -0.04506  -0.94494
   D35       -3.07407  -0.00038  -0.00133  -0.02070  -0.02206  -3.09613
   D36       -0.95500   0.00338  -0.00146  -0.03307  -0.03451  -0.98951
   D37       -3.01237  -0.00366   0.00399  -0.04795  -0.04396  -3.05633
   D38        1.09662  -0.00037  -0.00114  -0.01981  -0.02096   1.07566
   D39       -1.76427  -0.00200   0.03623  -0.15520  -0.11898  -1.88325
   D40        1.40387  -0.00233   0.03332  -0.15066  -0.11732   1.28655
   D41        2.39838   0.00009  -0.02586   0.05001   0.02415   2.42253
   D42       -1.85795  -0.00107  -0.00577   0.02986   0.02411  -1.83384
   D43        0.24576  -0.00109  -0.00751   0.04061   0.03311   0.27887
   D44        2.34592   0.00013  -0.00524   0.02775   0.02249   2.36841
   D45        1.25899  -0.00076  -0.00306   0.02578   0.02273   1.28172
   D46       -2.92049  -0.00078  -0.00480   0.03653   0.03173  -2.88876
   D47       -0.82034   0.00044  -0.00253   0.02367   0.02111  -0.79922
   D48        0.01786   0.00015   0.00056   0.00225   0.00282   0.02067
   D49       -3.09906  -0.00023  -0.00218   0.00667   0.00448  -3.09458
   D50       -1.86379   0.00133  -0.01724   0.09570   0.07735  -1.78644
   D51        2.33108   0.00262  -0.01553   0.09391   0.07730   2.40839
   D52        0.13086  -0.00226  -0.01559   0.10100   0.08422   0.21508
   D53       -1.50787   0.00050  -0.00745   0.00644   0.00013  -1.50774
   D54        2.68699   0.00179  -0.00574   0.00466   0.00009   2.68708
   D55        0.48678  -0.00309  -0.00580   0.01175   0.00700   0.49378
   D56        2.51891   0.00012   0.00114  -0.04157  -0.04256   2.47635
   D57       -2.63157   0.00156   0.00745   0.03119   0.03866  -2.59291
   D58        1.56860   0.00124   0.00917   0.01871   0.02792   1.59652
   D59       -0.47852  -0.00002   0.00975   0.01071   0.02048  -0.45803
   D60       -0.58198   0.00023   0.00699   0.02812   0.03511  -0.54687
   D61       -2.66500  -0.00008   0.00871   0.01564   0.02437  -2.64063
   D62        1.57108  -0.00134   0.00929   0.00764   0.01693   1.58800
   D63        1.60886  -0.00204   0.00793   0.01010   0.01799   1.62686
   D64       -0.47415  -0.00235   0.00966  -0.00238   0.00725  -0.46690
   D65       -2.52127  -0.00361   0.01023  -0.01038  -0.00019  -2.52145
   D66        1.12454  -0.00069   0.01464   0.02672   0.04131   1.16585
   D67       -0.87168   0.00120   0.01268   0.02717   0.03984  -0.83184
   D68       -3.07530   0.00385   0.01318   0.04587   0.05911  -3.01619
   D69        2.79054   0.00066   0.05536   0.02744   0.08280   2.87334
   D70        2.39778  -0.00019   0.00238  -0.05054  -0.04567   2.35210
         Item               Value     Threshold  Converged?
 Maximum Force            0.019325     0.000450     NO 
 RMS     Force            0.002371     0.000300     NO 
 Maximum Displacement     0.368553     0.001800     NO 
 RMS     Displacement     0.091659     0.001200     NO 
 Predicted change in Energy=-2.448999D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 12:10:11 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.981817    0.014241    1.450301
      2          6           0       -2.650160    0.578391    0.216149
      3          6           0       -3.636229    1.696097    0.517893
      4          1           0       -4.097025    2.027747   -0.405184
      5          1           0       -3.135076    2.541639    0.978777
      6          1           0       -4.413998    1.348700    1.185315
      7          7           0       -1.599831    0.973934   -0.732711
      8          1           0       -3.180473   -0.264101   -0.220037
      9          1           0       -1.336708    1.937772   -0.585702
     10          1           0       -1.949811    0.932021   -1.677055
     11          8           0       -2.797401   -0.161572    2.456727
     12          1           0       -2.330741   -0.563599    3.193292
     13          8           0       -0.812193   -0.282440    1.488929
     14          1           0        3.041539   -1.618212    2.105555
     15          6           0        2.643414   -0.615377    2.009077
     16          8           0        1.222417    1.552706   -0.062192
     17          1           0        2.308427   -1.062838   -1.238545
     18          1           0        1.609186   -0.614741    2.334362
     19          1           0        3.217144    0.044593    2.647481
     20          6           0        2.299839    1.258306    0.422802
     21          1           0        1.792926   -1.932039    0.026429
     22          7           0        1.890984   -0.980591   -0.322875
     23          6           0        2.753761   -0.170887    0.552813
     24          1           0        2.767417    3.025198    0.819733
     25          8           0        3.128369    2.137311    0.892531
     26          1           0        3.789531   -0.223426    0.236653
     27          8           0        0.185195    2.279435   -2.616784
     28          8           0        0.933280   -3.572469    0.478693
     29         29           0        0.073463   -0.142314   -0.601453
     30         17           0       -0.821161   -1.937405   -1.738003
     31          1           0        0.852750    2.452572   -1.957607
     32          1           0        0.193477    3.030606   -3.202070
     33          1           0        0.256111   -3.454357   -0.189385
     34          1           0        1.226493   -4.476252    0.411214
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512640   0.000000
     3  C    2.536751   1.520739   0.000000
     4  H    3.459933   2.140117   1.083695   0.000000
     5  H    2.817815   2.161270   1.085592   1.762038   0.000000
     6  H    2.786845   2.154944   1.082156   1.758199   1.761079
     7  N    2.415051   1.469688   2.496487   2.730159   2.782781
     8  H    2.074676   1.086869   2.143509   2.475260   3.051458
     9  H    2.874273   2.053299   2.562055   2.767675   2.458938
    10  H    3.259403   2.049333   2.871518   2.725582   3.324029
    11  O    1.307279   2.364194   2.813120   3.830492   3.099308
    12  H    1.869134   3.204614   3.737417   4.773244   3.897888
    13  O    1.207282   2.395646   3.582276   4.440128   3.692081
    14  H    5.322440   6.386734   7.622199   8.399757   7.531572
    15  C    4.701214   5.715033   6.855689   7.632056   6.664775
    16  O    3.862852   4.002951   4.895253   5.351613   4.587957
    17  H    5.176503   5.421933   6.784964   7.160727   6.894962
    18  H    3.751331   4.904327   6.012813   6.859205   5.857335
    19  H    5.335106   6.373506   7.364193   8.169989   7.026415
    20  C    4.575591   5.000749   5.952950   6.495958   5.611984
    21  H    4.479297   5.106787   6.548331   7.110394   6.723538
    22  N    4.374064   4.831456   6.198519   6.701725   6.273890
    23  C    4.823427   5.465997   6.657238   7.258444   6.497511
    24  H    5.658507   5.975058   6.547084   7.043854   5.924403
    25  O    5.561703   6.023216   6.789317   7.341824   6.277075
    26  H    5.902363   6.489450   7.674998   8.226633   7.493098
    27  O    5.135000   4.354113   4.976924   4.826171   4.901124
    28  O    4.722955   5.489956   6.974220   7.579421   7.360973
    29  Cu   2.908329   2.933601   4.288882   4.705385   4.471628
    30  Cl   3.914246   3.673306   5.120157   5.313202   5.726860
    31  H    5.059058   4.528593   5.181824   5.204879   4.953085
    32  H    5.956083   5.077781   5.503244   5.218880   5.366362
    33  H    4.441629   4.987377   6.494439   7.003558   6.986896
    34  H    5.615824   6.373061   7.858456   8.444426   8.282282
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.426195   0.000000
     8  H    2.469358   2.072196   0.000000
     9  H    3.599058   1.009865   2.895069   0.000000
    10  H    3.799869   1.007982   2.251253   1.605765   0.000000
    11  O    2.551626   3.591109   2.705979   3.974574   4.359187
    12  H    3.468259   4.279222   3.530235   4.639585   5.109038
    13  O    3.965576   2.671055   2.920557   3.083593   3.576667
    14  H    8.076784   6.026383   6.779044   6.249555   6.762056
    15  C    7.371787   5.296078   6.245799   5.393776   6.089313
    16  O    5.776423   2.957982   4.765621   2.640352   3.613318
    17  H    7.541990   4.436078   5.639447   4.766223   4.722748
    18  H    6.438490   4.714724   5.439553   4.870358   5.581255
    19  H    7.878638   5.957569   7.017653   5.897047   6.796070
    20  C    6.757604   4.077194   5.724054   3.834480   4.751357
    21  H    7.115629   4.531200   5.251424   5.014454   5.011265
    22  N    6.888616   4.021682   5.122852   4.359349   4.499289
    23  C    7.354316   4.681554   5.985075   4.740738   5.320931
    24  H    7.383563   5.068591   6.875901   4.472313   5.733025
    25  O    7.589132   5.133297   6.841497   4.707644   5.817509
    26  H    8.406511   5.605227   6.985069   5.623644   6.159333
    27  O    6.039437   2.905233   4.851979   2.560902   2.693857
    28  O    7.301411   5.343588   5.325081   6.053804   5.766273
    29  Cu   5.054994   2.015726   3.278477   2.513083   2.530762
    30  Cl   5.679151   3.176922   3.266576   4.075608   3.084019
    31  H    6.231784   3.114786   5.163948   2.634554   3.200802
    32  H    6.580789   3.680161   5.579531   3.221978   3.365028
    33  H    6.838792   4.832131   4.689220   5.636417   5.130260
    34  H    8.145209   6.245094   6.128788   6.978792   6.610536
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960169   0.000000
    13  O    2.211852   2.299976   0.000000
    14  H    6.028129   5.581825   4.125018   0.000000
    15  C    5.478028   5.113439   3.510360   1.083278   0.000000
    16  O    5.044069   5.263255   3.148552   4.250065   3.318128
    17  H    6.366851   6.435238   4.217394   3.468270   3.295374
    18  H    4.431517   4.032790   2.586167   1.763787   1.084176
    19  H    6.021099   5.607747   4.205324   1.757681   1.082722
    20  C    5.668753   5.695368   3.632530   3.414108   2.478911
    21  H    5.487440   5.376456   3.412731   2.445463   2.527415
    22  N    5.511618   5.510015   3.328246   2.761812   2.477404
    23  C    5.868591   5.742691   3.688467   2.142095   1.526582
    24  H    6.618342   6.671166   4.919543   4.825945   3.831932
    25  O    6.545710   6.510783   4.662501   3.947521   3.009842
    26  H    6.951275   6.805524   4.769439   2.449023   2.146788
    27  O    6.371413   6.940443   4.941140   6.756540   5.985095
    28  O    5.428150   5.203477   3.858957   3.303113   3.743131
    29  Cu   4.194603   4.511958   2.274581   4.279678   3.693684
    30  Cl   4.965366   5.337025   3.626580   5.458504   5.271778
    31  H    6.296324   6.764884   4.704353   6.153971   5.324788
    32  H    7.152436   7.758263   5.830362   7.608801   6.815530
    33  H    5.212320   5.146920   3.744205   4.049294   4.311874
    34  H    6.244381   5.975175   4.785997   3.785970   4.412163
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.066643   0.000000
    18  H    3.254365   3.668159   0.000000
    19  H    3.687231   4.141663   1.765869   0.000000
    20  C    1.217674   2.854445   2.763940   2.695133   0.000000
    21  H    3.532249   1.619077   2.663755   3.578462   3.254593
    22  N    2.632971   1.009691   2.697066   3.410677   2.394965
    23  C    2.386214   2.050088   2.163556   2.156105   1.505171
    24  H    2.309339   4.599915   4.109107   3.525184   1.870318
    25  O    2.210410   3.931252   3.458408   2.732617   1.296054
    26  H    3.135926   2.252663   3.050806   2.492299   2.109351
    27  O    2.851298   4.192666   5.909133   6.472999   3.841030
    28  O    5.161742   3.337392   3.556475   4.796126   5.020657
    29  Cu   2.117544   2.499663   3.346736   4.524736   2.822691
    30  Cl   4.377834   3.287651   4.923432   6.282411   4.962085
    31  H    2.130495   3.872228   5.329315   5.709252   3.030955
    32  H    3.619633   5.008466   6.778265   7.230220   4.551649
    33  H    5.101040   3.321460   4.032807   5.390564   5.173083
    34  H    6.047517   3.942547   4.330845   5.422326   5.834154
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.018274   0.000000
    23  C    2.074112   1.472017   0.000000
    24  H    5.114017   4.256763   3.207241   0.000000
    25  O    4.369571   3.567863   2.362947   0.961213   0.000000
    26  H    2.636283   2.119163   1.084223   3.455178   2.537792
    27  O    5.225695   4.335840   4.758986   4.362760   4.582332
    28  O    1.906449   2.877072   3.858809   6.856354   6.131172
    29  Cu   2.560059   2.020816   2.918414   4.394347   4.094036
    30  Cl   3.153838   3.205279   4.598748   6.636816   6.254743
    31  H    4.903584   3.941686   4.098608   3.421617   3.660754
    32  H    6.132641   5.221207   5.559115   4.774944   5.116379
    33  H    2.173897   2.968189   4.191692   7.022080   6.378649
    34  H    2.634753   3.633191   4.570422   7.668969   6.898406
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.234277   0.000000
    28  O    4.408271   6.662311   0.000000
    29  Cu   3.810271   3.152604   3.697562   0.000000
    30  Cl   5.300516   4.423432   3.265768   2.305309   0.000000
    31  H    4.538769   0.954002   6.499474   3.029831   4.703414
    32  H    5.945178   0.952306   7.595784   4.104270   5.277700
    33  H    4.806816   6.226850   0.958559   3.342572   2.420718
    34  H    4.968518   7.476120   0.952549   4.597607   3.906119
                   31         32         33         34
    31  H    0.000000
    32  H    1.522318   0.000000
    33  H    6.194707   7.150870   0.000000
    34  H    7.332093   8.394990   1.531871   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.36D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.955083    0.335810   -1.453605
      2          6           0       -2.702261   -0.302877   -0.303872
      3          6           0       -3.781583   -1.277383   -0.748898
      4          1           0       -4.293044   -1.669584    0.122297
      5          1           0       -3.351370   -2.106991   -1.301326
      6          1           0       -4.507394   -0.780755   -1.379469
      7          7           0       -1.716302   -0.906399    0.603668
      8          1           0       -3.161203    0.529425    0.223318
      9          1           0       -1.541484   -1.867015    0.345824
     10          1           0       -2.082884   -0.942520    1.541933
     11          8           0       -2.726683    0.706383   -2.441678
     12          1           0       -2.207156    1.145626   -3.119233
     13          8           0       -0.762182    0.521258   -1.442301
     14          1           0        3.213386    1.543980   -1.848089
     15          6           0        2.720680    0.579667   -1.876905
     16          8           0        1.054082   -1.670586   -0.096795
     17          1           0        2.353007    0.671822    1.396596
     18          1           0        1.698891    0.716660   -2.212492
     19          1           0        3.244728   -0.052598   -2.582526
     20          6           0        2.165485   -1.425993   -0.530024
     21          1           0        1.951274    1.729347    0.238296
     22          7           0        1.951309    0.738408    0.472648
     23          6           0        2.754556   -0.041682   -0.482907
     24          1           0        2.474247   -3.170560   -1.129393
     25          8           0        2.918603   -2.319077   -1.091248
     26          1           0        3.782969   -0.126450   -0.150162
     27          8           0       -0.106527   -2.589967    2.339929
     28          8           0        1.260356    3.486537   -0.025260
     29         29           0        0.057052    0.051632    0.627005
     30         17           0       -0.691475    1.778024    1.958820
     31          1           0        0.557116   -2.747615    1.672962
     32          1           0       -0.182580   -3.402109    2.831383
     33          1           0        0.559583    3.356193    0.615648
     34          1           0        1.635489    4.343724    0.153222
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4100770      0.3118804      0.2813015
 Leave Link  202 at Tue Jun  1 12:10:11 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1969.0240696288 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2601
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     186
 GePol: Fraction of low-weight points (<1% of avg)   =       7.15%
 GePol: Cavity surface area                          =    340.777 Ang**2
 GePol: Cavity volume                                =    359.750 Ang**3
 Leave Link  301 at Tue Jun  1 12:10:11 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  7.32D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   528   529   529   529   529 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 12:10:12 2021, MaxMem=  4294967296 cpu:        11.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 12:10:12 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998832    0.045153    0.008293    0.015037 Ang=   5.54 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.40382799327    
 Leave Link  401 at Tue Jun  1 12:10:16 2021, MaxMem=  4294967296 cpu:        63.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20295603.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2587.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.55D-15 for   2105    147.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2587.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.60D-12 for   1869   1842.
 E= -2900.75924318895    
 DIIS: error= 2.59D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.75924318895     IErMin= 1 ErrMin= 2.59D-03
 ErrMax= 2.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-02 BMatP= 6.23D-02
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.455 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.19D-03 MaxDP=3.24D-01              OVMax= 2.30D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.18D-03    CP:  1.01D+00
 E= -2900.77963748182     Delta-E=       -0.020394292863 Rises=F Damp=F
 DIIS: error= 7.14D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77963748182     IErMin= 2 ErrMin= 7.14D-04
 ErrMax= 7.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-03 BMatP= 6.23D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.14D-03
 Coeff-Com: -0.391D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.388D-01 0.104D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.69D-04 MaxDP=7.64D-02 DE=-2.04D-02 OVMax= 9.65D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.69D-04    CP:  1.02D+00  1.09D+00
 E= -2900.78001930031     Delta-E=       -0.000381818492 Rises=F Damp=F
 DIIS: error= 8.61D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.78001930031     IErMin= 2 ErrMin= 7.14D-04
 ErrMax= 8.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-03 BMatP= 3.23D-03
 IDIUse=3 WtCom= 2.54D-01 WtEn= 7.46D-01
 Coeff-Com: -0.668D-01 0.595D+00 0.472D+00
 Coeff-En:   0.000D+00 0.286D+00 0.714D+00
 Coeff:     -0.170D-01 0.364D+00 0.653D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.64D-04 MaxDP=3.17D-02 DE=-3.82D-04 OVMax= 1.04D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.09D-04    CP:  1.02D+00  1.09D+00  5.86D-01
 E= -2900.78046693926     Delta-E=       -0.000447638955 Rises=F Damp=F
 DIIS: error= 6.77D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78046693926     IErMin= 4 ErrMin= 6.77D-04
 ErrMax= 6.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 3.23D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03
 Coeff-Com: -0.215D-01 0.104D+00 0.398D+00 0.520D+00
 Coeff-En:   0.000D+00 0.000D+00 0.248D+00 0.752D+00
 Coeff:     -0.214D-01 0.103D+00 0.397D+00 0.522D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.39D-05 MaxDP=7.66D-03 DE=-4.48D-04 OVMax= 3.45D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.64D-05    CP:  1.02D+00  1.10D+00  7.37D-01  8.26D-01
 E= -2900.78068440947     Delta-E=       -0.000217470208 Rises=F Damp=F
 DIIS: error= 1.76D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78068440947     IErMin= 5 ErrMin= 1.76D-04
 ErrMax= 1.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-05 BMatP= 1.73D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
 Coeff-Com:  0.639D-03-0.591D-01 0.139D+00 0.310D+00 0.609D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.638D-03-0.590D-01 0.139D+00 0.310D+00 0.609D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=2.04D-03 DE=-2.17D-04 OVMax= 1.50D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.95D-06    CP:  1.02D+00  1.10D+00  7.52D-01  8.88D-01  1.01D+00
 E= -2900.78069625080     Delta-E=       -0.000011841330 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78069625080     IErMin= 6 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 5.72D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com:  0.277D-02-0.397D-01 0.203D-01 0.873D-01 0.274D+00 0.655D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.276D-02-0.396D-01 0.202D-01 0.871D-01 0.274D+00 0.656D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.10D-06 MaxDP=5.47D-04 DE=-1.18D-05 OVMax= 1.29D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.54D-06    CP:  1.02D+00  1.09D+00  7.52D-01  9.19D-01  1.01D+00
                    CP:  1.22D+00
 E= -2900.78070208381     Delta-E=       -0.000005833005 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78070208381     IErMin= 7 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 8.15D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03
 Coeff-Com:  0.296D-04 0.150D-01-0.416D-01-0.893D-01-0.176D+00 0.776D-01
 Coeff-Com:  0.121D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.296D-04 0.149D-01-0.416D-01-0.892D-01-0.176D+00 0.775D-01
 Coeff:      0.121D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.60D-06 MaxDP=9.12D-04 DE=-5.83D-06 OVMax= 2.40D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.16D-06    CP:  1.02D+00  1.09D+00  7.54D-01  9.36D-01  1.04D+00
                    CP:  1.70D+00  1.81D+00
 E= -2900.78071050725     Delta-E=       -0.000008423447 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78071050725     IErMin= 8 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 4.17D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.213D-02 0.362D-01-0.299D-01-0.990D-01-0.261D+00-0.532D+00
 Coeff-Com:  0.415D+00 0.147D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.212D-02 0.361D-01-0.299D-01-0.988D-01-0.260D+00-0.531D+00
 Coeff:      0.414D+00 0.147D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=1.16D-03 DE=-8.42D-06 OVMax= 3.95D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.46D-06    CP:  1.02D+00  1.09D+00  7.49D-01  9.45D-01  1.12D+00
                    CP:  2.24D+00  3.00D+00  2.22D+00
 E= -2900.78072132875     Delta-E=       -0.000010821496 Rises=F Damp=F
 DIIS: error= 8.87D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78072132875     IErMin= 9 ErrMin= 8.87D-05
 ErrMax= 8.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 3.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.516D-03-0.768D-02 0.382D-01 0.757D-01 0.137D+00-0.230D+00
 Coeff-Com: -0.123D+01 0.327D+00 0.189D+01
 Coeff:     -0.516D-03-0.768D-02 0.382D-01 0.757D-01 0.137D+00-0.230D+00
 Coeff:     -0.123D+01 0.327D+00 0.189D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=1.87D-03 DE=-1.08D-05 OVMax= 6.39D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.02D+00  1.09D+00  7.46D-01  9.40D-01  1.18D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  2.75D+00
 E= -2900.78073136151     Delta-E=       -0.000010032762 Rises=F Damp=F
 DIIS: error= 3.67D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78073136151     IErMin=10 ErrMin= 3.67D-05
 ErrMax= 3.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 1.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.814D-03-0.178D-01 0.216D-01 0.615D-01 0.135D+00 0.195D+00
 Coeff-Com: -0.474D+00-0.542D+00 0.412D+00 0.121D+01
 Coeff:      0.814D-03-0.178D-01 0.216D-01 0.615D-01 0.135D+00 0.195D+00
 Coeff:     -0.474D+00-0.542D+00 0.412D+00 0.121D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.11D-06 MaxDP=9.39D-04 DE=-1.00D-05 OVMax= 3.23D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.86D-06    CP:  1.02D+00  1.09D+00  7.47D-01  9.37D-01  1.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
 E= -2900.78073306875     Delta-E=       -0.000001707236 Rises=F Damp=F
 DIIS: error= 9.21D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78073306875     IErMin=11 ErrMin= 9.21D-06
 ErrMax= 9.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-08 BMatP= 3.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-03-0.311D-02-0.100D-02 0.112D-02 0.194D-01 0.628D-01
 Coeff-Com:  0.940D-01-0.186D+00-0.179D+00 0.262D+00 0.930D+00
 Coeff:      0.274D-03-0.311D-02-0.100D-02 0.112D-02 0.194D-01 0.628D-01
 Coeff:      0.940D-01-0.186D+00-0.179D+00 0.262D+00 0.930D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=4.40D-04 DE=-1.71D-06 OVMax= 5.75D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  1.02D+00  1.09D+00  7.46D-01  9.32D-01  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.27D+00
 E= -2900.78073315525     Delta-E=       -0.000000086503 Rises=F Damp=F
 DIIS: error= 5.09D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78073315525     IErMin=12 ErrMin= 5.09D-06
 ErrMax= 5.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 6.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.385D-04 0.180D-02-0.372D-02-0.957D-02-0.137D-01-0.124D-01
 Coeff-Com:  0.107D+00 0.180D-01-0.118D+00-0.931D-01 0.276D+00 0.849D+00
 Coeff:     -0.385D-04 0.180D-02-0.372D-02-0.957D-02-0.137D-01-0.124D-01
 Coeff:      0.107D+00 0.180D-01-0.118D+00-0.931D-01 0.276D+00 0.849D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.82D-07 MaxDP=7.72D-05 DE=-8.65D-08 OVMax= 1.41D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.81D-07    CP:  1.02D+00  1.09D+00  7.46D-01  9.31D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.33D+00  1.23D+00
 E= -2900.78073317548     Delta-E=       -0.000000020224 Rises=F Damp=F
 DIIS: error= 4.40D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78073317548     IErMin=13 ErrMin= 4.40D-06
 ErrMax= 4.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-09 BMatP= 1.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.697D-04 0.112D-02-0.621D-03-0.238D-02-0.807D-02-0.149D-01
 Coeff-Com:  0.203D-02 0.418D-01 0.144D-01-0.671D-01-0.171D+00 0.228D+00
 Coeff-Com:  0.978D+00
 Coeff:     -0.697D-04 0.112D-02-0.621D-03-0.238D-02-0.807D-02-0.149D-01
 Coeff:      0.203D-02 0.418D-01 0.144D-01-0.671D-01-0.171D+00 0.228D+00
 Coeff:      0.978D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.80D-07 MaxDP=2.77D-05 DE=-2.02D-08 OVMax= 8.00D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  1.02D+00  1.09D+00  7.46D-01  9.31D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.34D+00  1.27D+00  1.51D+00
 E= -2900.78073319081     Delta-E=       -0.000000015330 Rises=F Damp=F
 DIIS: error= 3.83D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78073319081     IErMin=14 ErrMin= 3.83D-06
 ErrMax= 3.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-09 BMatP= 9.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04-0.936D-03 0.221D-02 0.553D-02 0.759D-02 0.451D-02
 Coeff-Com: -0.672D-01-0.445D-02 0.801D-01 0.461D-01-0.216D+00-0.512D+00
 Coeff-Com:  0.165D+00 0.149D+01
 Coeff:      0.108D-04-0.936D-03 0.221D-02 0.553D-02 0.759D-02 0.451D-02
 Coeff:     -0.672D-01-0.445D-02 0.801D-01 0.461D-01-0.216D+00-0.512D+00
 Coeff:      0.165D+00 0.149D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.23D-07 MaxDP=5.22D-05 DE=-1.53D-08 OVMax= 1.45D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.00D-07    CP:  1.02D+00  1.09D+00  7.46D-01  9.31D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.35D+00  1.34D+00  2.36D+00  2.10D+00
 E= -2900.78073321091     Delta-E=       -0.000000020103 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78073321091     IErMin=15 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 6.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D-04-0.158D-02 0.192D-02 0.554D-02 0.126D-01 0.160D-01
 Coeff-Com: -0.440D-01-0.400D-01 0.385D-01 0.826D-01 0.361D-01-0.576D+00
 Coeff-Com: -0.922D+00 0.103D+01 0.136D+01
 Coeff:      0.672D-04-0.158D-02 0.192D-02 0.554D-02 0.126D-01 0.160D-01
 Coeff:     -0.440D-01-0.400D-01 0.385D-01 0.826D-01 0.361D-01-0.576D+00
 Coeff:     -0.922D+00 0.103D+01 0.136D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.18D-07 MaxDP=6.85D-05 DE=-2.01D-08 OVMax= 2.12D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.02D+00  1.09D+00  7.46D-01  9.31D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.36D+00  1.49D+00  3.00D+00  3.00D+00  2.23D+00
 E= -2900.78073322864     Delta-E=       -0.000000017730 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78073322864     IErMin=16 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 3.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-05 0.217D-03-0.756D-03-0.168D-02-0.219D-02 0.159D-02
 Coeff-Com:  0.238D-01-0.140D-02-0.328D-01-0.169D-01 0.133D+00 0.123D+00
 Coeff-Com: -0.359D+00-0.462D+00 0.380D+00 0.121D+01
 Coeff:      0.355D-05 0.217D-03-0.756D-03-0.168D-02-0.219D-02 0.159D-02
 Coeff:      0.238D-01-0.140D-02-0.328D-01-0.169D-01 0.133D+00 0.123D+00
 Coeff:     -0.359D+00-0.462D+00 0.380D+00 0.121D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.82D-07 MaxDP=4.62D-05 DE=-1.77D-08 OVMax= 1.24D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.92D-07    CP:  1.02D+00  1.09D+00  7.46D-01  9.32D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.37D+00  1.45D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  2.07D+00
 E= -2900.78073323307     Delta-E=       -0.000000004434 Rises=F Damp=F
 DIIS: error= 3.65D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.78073323307     IErMin=17 ErrMin= 3.65D-07
 ErrMax= 3.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-04 0.473D-03-0.746D-03-0.189D-02-0.428D-02-0.290D-02
 Coeff-Com:  0.179D-01 0.104D-01-0.205D-01-0.276D-01 0.430D-01 0.186D+00
 Coeff-Com:  0.893D-01-0.390D+00-0.193D+00 0.351D+00 0.943D+00
 Coeff:     -0.157D-04 0.473D-03-0.746D-03-0.189D-02-0.428D-02-0.290D-02
 Coeff:      0.179D-01 0.104D-01-0.205D-01-0.276D-01 0.430D-01 0.186D+00
 Coeff:      0.893D-01-0.390D+00-0.193D+00 0.351D+00 0.943D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=9.32D-06 DE=-4.43D-09 OVMax= 3.05D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.36D-08    CP:  1.02D+00  1.09D+00  7.46D-01  9.32D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.37D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  1.17D+00
 E= -2900.78073323337     Delta-E=       -0.000000000297 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.78073323337     IErMin=18 ErrMin= 2.30D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 2.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.312D-05 0.280D-04 0.279D-04 0.687D-04-0.352D-03-0.434D-03
 Coeff-Com: -0.209D-02 0.191D-02 0.307D-02-0.942D-03-0.173D-01 0.228D-02
 Coeff-Com:  0.759D-01 0.457D-01-0.953D-01-0.222D+00 0.997D-01 0.111D+01
 Coeff:     -0.312D-05 0.280D-04 0.279D-04 0.687D-04-0.352D-03-0.434D-03
 Coeff:     -0.209D-02 0.191D-02 0.307D-02-0.942D-03-0.173D-01 0.228D-02
 Coeff:      0.759D-01 0.457D-01-0.953D-01-0.222D+00 0.997D-01 0.111D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.06D-08 MaxDP=7.15D-06 DE=-2.97D-10 OVMax= 9.51D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.26D-08    CP:  1.02D+00  1.09D+00  7.46D-01  9.32D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.37D+00  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00  1.24D+00  1.51D+00
 E= -2900.78073323347     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.78073323347     IErMin=19 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 5.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-05-0.771D-04 0.128D-03 0.330D-03 0.658D-03 0.551D-03
 Coeff-Com: -0.325D-02-0.150D-02 0.367D-02 0.420D-02-0.821D-02-0.329D-01
 Coeff-Com: -0.146D-01 0.788D-01 0.307D-01-0.898D-01-0.178D+00 0.148D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.240D-05-0.771D-04 0.128D-03 0.330D-03 0.658D-03 0.551D-03
 Coeff:     -0.325D-02-0.150D-02 0.367D-02 0.420D-02-0.821D-02-0.329D-01
 Coeff:     -0.146D-01 0.788D-01 0.307D-01-0.898D-01-0.178D+00 0.148D+00
 Coeff:      0.106D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.36D-08 MaxDP=3.08D-06 DE=-1.04D-10 OVMax= 3.82D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.02D+00  1.09D+00  7.46D-01  9.32D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.37D+00  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  1.26D+00  1.71D+00  1.41D+00
 E= -2900.78073323348     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78073323348     IErMin=20 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-12 BMatP= 1.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.827D-06-0.127D-04 0.614D-05 0.798D-05 0.181D-03 0.110D-03
 Coeff-Com:  0.238D-03-0.667D-03-0.288D-03 0.543D-03 0.325D-02-0.440D-02
 Coeff-Com: -0.221D-01-0.154D-02 0.289D-01 0.453D-01-0.458D-01-0.245D+00
 Coeff-Com:  0.135D+00 0.111D+01
 Coeff:      0.827D-06-0.127D-04 0.614D-05 0.798D-05 0.181D-03 0.110D-03
 Coeff:      0.238D-03-0.667D-03-0.288D-03 0.543D-03 0.325D-02-0.440D-02
 Coeff:     -0.221D-01-0.154D-02 0.289D-01 0.453D-01-0.458D-01-0.245D+00
 Coeff:      0.135D+00 0.111D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.84D-06 DE=-4.55D-12 OVMax= 2.98D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.78073323351     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78073323351     IErMin=20 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-12 BMatP= 9.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.358D-04-0.861D-04-0.209D-03-0.295D-03-0.211D-03 0.233D-02
 Coeff-Com:  0.243D-03-0.257D-02-0.204D-02 0.704D-02 0.230D-01 0.370D-02
 Coeff-Com: -0.621D-01-0.155D-01 0.879D-01 0.144D+00-0.200D+00-0.953D+00
 Coeff-Com:  0.242D+00 0.173D+01
 Coeff:      0.358D-04-0.861D-04-0.209D-03-0.295D-03-0.211D-03 0.233D-02
 Coeff:      0.243D-03-0.257D-02-0.204D-02 0.704D-02 0.230D-01 0.370D-02
 Coeff:     -0.621D-01-0.155D-01 0.879D-01 0.144D+00-0.200D+00-0.953D+00
 Coeff:      0.242D+00 0.173D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.27D-08 MaxDP=3.04D-06 DE=-3.18D-11 OVMax= 5.76D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.25D-08    CP:  1.00D+00
 E= -2900.78073323354     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 8.67D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78073323354     IErMin=20 ErrMin= 8.67D-08
 ErrMax= 8.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-12 BMatP= 6.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-05 0.174D-04-0.106D-03 0.827D-04-0.144D-03 0.629D-04
 Coeff-Com:  0.915D-04 0.242D-03-0.195D-02 0.565D-02 0.182D-01-0.345D-02
 Coeff-Com: -0.262D-01-0.306D-01 0.524D-01 0.171D+00-0.282D+00-0.969D+00
 Coeff-Com:  0.295D+00 0.177D+01
 Coeff:     -0.216D-05 0.174D-04-0.106D-03 0.827D-04-0.144D-03 0.629D-04
 Coeff:      0.915D-04 0.242D-03-0.195D-02 0.565D-02 0.182D-01-0.345D-02
 Coeff:     -0.262D-01-0.306D-01 0.524D-01 0.171D+00-0.282D+00-0.969D+00
 Coeff:      0.295D+00 0.177D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.80D-08 MaxDP=2.02D-06 DE=-2.64D-11 OVMax= 7.64D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.62D-09    CP:  1.00D+00  2.15D+00
 E= -2900.78073323354     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 2.76D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.78073323354     IErMin=20 ErrMin= 2.76D-08
 ErrMax= 2.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-13 BMatP= 3.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.692D-05-0.346D-04 0.995D-05-0.106D-03 0.120D-03 0.109D-03
 Coeff-Com: -0.461D-04-0.755D-03-0.142D-02 0.187D-02 0.842D-02-0.214D-02
 Coeff-Com: -0.199D-01-0.175D-01 0.710D-01 0.163D+00-0.247D+00-0.367D+00
 Coeff-Com:  0.347D+00 0.106D+01
 Coeff:      0.692D-05-0.346D-04 0.995D-05-0.106D-03 0.120D-03 0.109D-03
 Coeff:     -0.461D-04-0.755D-03-0.142D-02 0.187D-02 0.842D-02-0.214D-02
 Coeff:     -0.199D-01-0.175D-01 0.710D-01 0.163D+00-0.247D+00-0.367D+00
 Coeff:      0.347D+00 0.106D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.92D-09 MaxDP=1.21D-06 DE= 9.09D-13 OVMax= 2.44D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.64D-09    CP:  1.00D+00  2.51D+00  1.24D+00
 E= -2900.78073323350     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 9.46D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.78073323354     IErMin=20 ErrMin= 9.46D-09
 ErrMax= 9.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 6.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-04-0.181D-04-0.437D-04 0.358D-04 0.874D-04-0.714D-04
 Coeff-Com: -0.709D-04-0.200D-02-0.275D-02 0.423D-02 0.441D-02-0.170D-02
 Coeff-Com: -0.159D-01-0.357D-02 0.116D+00 0.109D+00-0.184D+00-0.270D+00
 Coeff-Com:  0.342D+00 0.904D+00
 Coeff:      0.132D-04-0.181D-04-0.437D-04 0.358D-04 0.874D-04-0.714D-04
 Coeff:     -0.709D-04-0.200D-02-0.275D-02 0.423D-02 0.441D-02-0.170D-02
 Coeff:     -0.159D-01-0.357D-02 0.116D+00 0.109D+00-0.184D+00-0.270D+00
 Coeff:      0.342D+00 0.904D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.64D-09 MaxDP=6.56D-07 DE= 4.00D-11 OVMax= 7.39D-07

 Error on total polarization charges =  0.01339
 SCF Done:  E(UBHandHLYP) =  -2900.78073323     A.U. after   24 cycles
            NFock= 24  Conv=0.36D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896634868791D+03 PE=-1.081272518164D+04 EE= 3.046285509985D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Jun  1 12:18:18 2021, MaxMem=  4294967296 cpu:      7678.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.75682006D+02


 **** Warning!!: The largest beta MO coefficient is  0.78562020D+02

 Leave Link  801 at Tue Jun  1 12:18:18 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 12:18:19 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 12:18:19 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     248
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 12:27:44 2021, MaxMem=  4294967296 cpu:      9019.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.28D+02 2.08D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.36D+01 3.88D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.95D-01 1.14D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.38D-03 4.53D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.77D-05 5.85D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.96D-07 5.34D-05.
     97 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.49D-09 2.39D-06.
     43 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.04D-11 2.81D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.05D-13 2.29D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.82D-15 2.77D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 8.25D-16 2.17D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   760 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.35 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 13:18:17 2021, MaxMem=  4294967296 cpu:     48533.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     248
 Leave Link  701 at Tue Jun  1 13:18:32 2021, MaxMem=  4294967296 cpu:       237.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 13:18:32 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 13:25:40 2021, MaxMem=  4294967296 cpu:      6835.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.46897012D+00-2.93252414D+00-1.67826291D+00
 Polarizability= 1.89823278D+02 2.16074605D+00 1.72229902D+02
                -7.73339480D+00 3.01239699D+00 1.66984686D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000163549    0.000044968   -0.000031210
      2        6          -0.000083281   -0.000201470    0.000043603
      3        6          -0.000021165    0.000043807   -0.000020673
      4        1           0.000009292   -0.000017543   -0.000040496
      5        1          -0.000023656   -0.000010572    0.000043689
      6        1           0.000000669   -0.000016003   -0.000015664
      7        7          -0.000083912   -0.000136439    0.000166904
      8        1           0.000003635   -0.000040610   -0.000073102
      9        1           0.000270341    0.000229680   -0.000142140
     10        1          -0.000054717   -0.000045257    0.000004723
     11        8           0.000018019    0.000067650    0.000067946
     12        1          -0.000061198    0.000039645   -0.000001850
     13        8          -0.000312168   -0.000230857    0.000094506
     14        1          -0.000151138   -0.000090833   -0.000049057
     15        6           0.000066878   -0.000269608   -0.000061658
     16        8           0.000416682   -0.000896873   -0.000179793
     17        1           0.000289768   -0.000283040    0.000217502
     18        1           0.000024616    0.000180178    0.000073035
     19        1           0.000147643   -0.000104923   -0.000058123
     20        6          -0.000158355    0.000011898    0.000240849
     21        1           0.000230817    0.001632473    0.001098806
     22        7           0.001751949    0.000977565   -0.000130808
     23        6          -0.001306690   -0.001058461   -0.000669854
     24        1          -0.000021506   -0.000010837    0.000028536
     25        8           0.000065569    0.000094439   -0.000121045
     26        1          -0.000063579    0.000155236   -0.000034061
     27        8          -0.000582246   -0.000270310    0.000085086
     28        8          -0.000094415   -0.000309032    0.000180750
     29       29          -0.000168155   -0.000099288    0.000486461
     30       17          -0.000079974    0.000034441    0.000026828
     31        1           0.000092030    0.001727398   -0.000630909
     32        1           0.000294477   -0.000156045   -0.000199470
     33        1          -0.000555641   -0.000971195   -0.000079643
     34        1          -0.000024136   -0.000020179   -0.000319670
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001751949 RMS     0.000431734
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 13:25:40 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002015701 RMS     0.000378694
 Search for a local minimum.
 Step number   4 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37869D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.50D-03 DEPred=-2.45D-03 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 4.80D-01 DXNew= 1.4270D+00 1.4388D+00
 Trust test= 1.02D+00 RLast= 4.80D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00641   0.00037   0.00139   0.00169   0.00234
     Eigenvalues ---    0.00261   0.00273   0.00300   0.00300   0.00334
     Eigenvalues ---    0.00430   0.00605   0.00641   0.01020   0.01050
     Eigenvalues ---    0.01577   0.01875   0.01905   0.01986   0.02018
     Eigenvalues ---    0.02713   0.02864   0.03212   0.03441   0.03755
     Eigenvalues ---    0.04083   0.04303   0.04578   0.04707   0.04769
     Eigenvalues ---    0.04781   0.04842   0.04877   0.05234   0.05408
     Eigenvalues ---    0.05663   0.05872   0.06071   0.07109   0.07882
     Eigenvalues ---    0.08626   0.08996   0.09878   0.10558   0.10746
     Eigenvalues ---    0.11662   0.13196   0.13230   0.13406   0.13579
     Eigenvalues ---    0.14733   0.15343   0.15729   0.15962   0.16088
     Eigenvalues ---    0.16339   0.17018   0.19074   0.19895   0.20238
     Eigenvalues ---    0.23484   0.25242   0.25620   0.25849   0.26148
     Eigenvalues ---    0.28685   0.30596   0.32177   0.33994   0.35504
     Eigenvalues ---    0.35757   0.35942   0.35946   0.36083   0.36110
     Eigenvalues ---    0.36691   0.36748   0.37474   0.39743   0.44443
     Eigenvalues ---    0.45364   0.46917   0.47107   0.47986   0.48891
     Eigenvalues ---    0.51341   0.51776   0.55121   0.55308   0.57363
     Eigenvalues ---    0.57896   0.58053   0.71624   0.84923   0.88834
     Eigenvalues ---    1.15884
 Eigenvalue     1 is  -6.41D-03 should be greater than     0.000000 Eigenvector:
                          D39       D41       D40       A53       D69
   1                   -0.49783   0.48847  -0.46923   0.45037  -0.16422
                          A29       R19       A55       A20       A18
   1                    0.15593  -0.14095  -0.09110   0.03095  -0.03081
 RFO step:  Lambda=-6.44868477D-03 EMin=-6.40735789D-03
 I=     1 Eig=   -6.41D-03 Dot1=  2.96D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.96D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  3.44D-04.
 Quintic linear search produced a step of  0.22585.
 Iteration  1 RMS(Cart)=  0.16307939 RMS(Int)=  0.02006258
 Iteration  2 RMS(Cart)=  0.07406204 RMS(Int)=  0.00203548
 Iteration  3 RMS(Cart)=  0.00485570 RMS(Int)=  0.00013718
 Iteration  4 RMS(Cart)=  0.00001856 RMS(Int)=  0.00013686
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00013686
 ITry= 1 IFail=0 DXMaxC= 1.43D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85848   0.00006  -0.00046  -0.00045  -0.00091   2.85757
    R2        2.47040   0.00006   0.00064  -0.00159  -0.00095   2.46945
    R3        2.28143  -0.00024  -0.00053   0.00129   0.00077   2.28220
    R4        2.87378   0.00002  -0.00005  -0.00058  -0.00063   2.87315
    R5        2.77731   0.00037   0.00000   0.00238   0.00238   2.77968
    R6        2.05388   0.00006   0.00016   0.00013   0.00029   2.05417
    R7        2.04789   0.00002   0.00001  -0.00004  -0.00004   2.04785
    R8        2.05147   0.00000   0.00011  -0.00023  -0.00012   2.05135
    R9        2.04498   0.00000   0.00002  -0.00006  -0.00004   2.04494
   R10        1.90837   0.00027  -0.00017   0.00085   0.00068   1.90905
   R11        1.90481   0.00001   0.00006   0.00083   0.00089   1.90570
   R12        3.80917  -0.00002   0.00358   0.00444   0.00802   3.81719
   R13        1.81446  -0.00004  -0.00003   0.00013   0.00010   1.81456
   R14        2.04710   0.00003   0.00010  -0.00011  -0.00001   2.04708
   R15        2.04880   0.00000  -0.00028   0.00079   0.00051   2.04931
   R16        2.04605  -0.00002   0.00024  -0.00031  -0.00008   2.04597
   R17        2.88482  -0.00003  -0.00047   0.00131   0.00083   2.88565
   R18        2.30107   0.00028  -0.00201   0.00185  -0.00016   2.30091
   R19        4.02605   0.00125   0.03760  -0.08457  -0.04697   3.97908
   R20        1.90804  -0.00005  -0.00045   0.00014  -0.00031   1.90773
   R21        2.84436   0.00052  -0.00037  -0.00175  -0.00212   2.84224
   R22        2.44919   0.00005   0.00135  -0.00038   0.00097   2.45016
   R23        1.92426   0.00003  -0.00045   0.00043  -0.00002   1.92424
   R24        3.60267   0.00040   0.02084  -0.00715   0.01357   3.61624
   R25        4.10807   0.00103   0.05559  -0.00144   0.05428   4.16235
   R26        2.78171  -0.00202   0.01150  -0.00319   0.00831   2.79001
   R27        3.81879   0.00015   0.00092  -0.01207  -0.01116   3.80763
   R28        2.04888  -0.00006   0.00026  -0.00022   0.00004   2.04892
   R29        1.81643  -0.00001  -0.00017  -0.00006  -0.00024   1.81619
   R30        1.80280   0.00036  -0.00048   0.00146   0.00098   1.80378
   R31        1.79960   0.00000  -0.00015   0.00010  -0.00005   1.79954
   R32        1.81141  -0.00007  -0.00004  -0.00030  -0.00039   1.81102
   R33        1.80006   0.00004  -0.00004   0.00002  -0.00002   1.80004
   R34        4.35640  -0.00001   0.00444  -0.00001   0.00443   4.36083
    A1        1.98518  -0.00025  -0.00016   0.00015  -0.00001   1.98518
    A2        2.14816   0.00034  -0.00015  -0.00027  -0.00042   2.14774
    A3        2.14926  -0.00009   0.00028   0.00009   0.00037   2.14963
    A4        1.98092  -0.00020   0.00052   0.00079   0.00132   1.98223
    A5        1.88743   0.00061   0.00109   0.00255   0.00364   1.89107
    A6        1.82753  -0.00012  -0.00133  -0.00143  -0.00276   1.82477
    A7        1.97544  -0.00035  -0.00084  -0.00199  -0.00283   1.97261
    A8        1.91025   0.00013   0.00033   0.00018   0.00051   1.91076
    A9        1.87362  -0.00004   0.00017  -0.00011   0.00007   1.87369
   A10        1.90883  -0.00004   0.00003  -0.00012  -0.00009   1.90874
   A11        1.93623   0.00004  -0.00027  -0.00016  -0.00043   1.93580
   A12        1.93100  -0.00003   0.00028  -0.00046  -0.00018   1.93082
   A13        1.89605   0.00002  -0.00001   0.00051   0.00051   1.89656
   A14        1.89440   0.00002  -0.00002  -0.00005  -0.00008   1.89432
   A15        1.89651  -0.00001  -0.00002   0.00030   0.00029   1.89680
   A16        1.92739   0.00019  -0.00037   0.00377   0.00345   1.93084
   A17        1.92360  -0.00046  -0.00298  -0.00978  -0.01276   1.91084
   A18        1.98469   0.00090   0.00232  -0.01848  -0.01615   1.96854
   A19        1.84059   0.00004  -0.00115  -0.00692  -0.00820   1.83240
   A20        1.87838  -0.00050  -0.00290   0.01857   0.01566   1.89405
   A21        1.90308  -0.00023   0.00492   0.01441   0.01921   1.92229
   A22        1.92162   0.00009  -0.00018   0.00157   0.00138   1.92300
   A23        1.90118   0.00001   0.00029  -0.00066  -0.00037   1.90081
   A24        1.89339   0.00003  -0.00017   0.00080   0.00063   1.89402
   A25        1.90492  -0.00003   0.00016   0.00015   0.00031   1.90522
   A26        1.90521   0.00001  -0.00010  -0.00079  -0.00088   1.90434
   A27        1.93370   0.00004   0.00109  -0.00075   0.00034   1.93404
   A28        1.92483  -0.00005  -0.00128   0.00125  -0.00003   1.92481
   A29        2.22685   0.00003  -0.00893   0.09356   0.08462   2.31147
   A30        2.13035   0.00147  -0.00184   0.00698   0.00510   2.13546
   A31        2.14840  -0.00079   0.00198  -0.00273  -0.00079   2.14761
   A32        2.00412  -0.00068  -0.00014  -0.00463  -0.00482   1.99930
   A33        2.76194   0.00039   0.00445   0.00781   0.01165   2.77360
   A34        2.32999   0.00050   0.00784   0.00824   0.01645   2.34644
   A35        1.84917   0.00005   0.00020   0.00059   0.00081   1.84998
   A36        1.91982  -0.00007   0.00132   0.00165   0.00296   1.92278
   A37        1.85523   0.00036   0.00213  -0.00405  -0.00193   1.85330
   A38        1.94587  -0.00039  -0.00309  -0.00190  -0.00499   1.94088
   A39        1.92653  -0.00035  -0.00218   0.00346   0.00128   1.92780
   A40        1.96166   0.00040   0.00186   0.00019   0.00202   1.96368
   A41        1.91460   0.00029   0.00128  -0.00555  -0.00426   1.91034
   A42        1.94439  -0.00088   0.00073  -0.00424  -0.00352   1.94087
   A43        1.91040   0.00019  -0.00159   0.00109  -0.00052   1.90988
   A44        1.86937   0.00081   0.00071   0.00394   0.00464   1.87400
   A45        1.88486  -0.00052   0.00267   0.00173   0.00440   1.88925
   A46        1.93885   0.00013  -0.00358   0.00311  -0.00049   1.93836
   A47        1.93796  -0.00002  -0.00068   0.00176   0.00109   1.93905
   A48        1.84983  -0.00008   0.00439  -0.00822  -0.00383   1.84600
   A49        2.29269  -0.00018  -0.01863  -0.00186  -0.02108   2.27161
   A50        1.85980  -0.00028   0.00088   0.00004   0.00148   1.86128
   A51        1.64783  -0.00027  -0.00318  -0.00960  -0.01279   1.63504
   A52        1.66492   0.00010   0.00326  -0.00666  -0.00340   1.66152
   A53        2.29092  -0.00051  -0.03538   0.27022   0.23484   2.52576
   A54        3.31275  -0.00017   0.00008  -0.01626  -0.01619   3.29656
   A55        3.12836  -0.00032   0.00759  -0.05466  -0.04707   3.08129
    D1        0.74164  -0.00007   0.00055  -0.00745  -0.00690   0.73474
    D2        2.94872  -0.00019   0.00068  -0.00749  -0.00681   2.94191
    D3       -1.34070  -0.00003   0.00072  -0.00718  -0.00647  -1.34716
    D4       -2.43577  -0.00012  -0.00043  -0.00810  -0.00853  -2.44430
    D5       -0.22869  -0.00025  -0.00030  -0.00814  -0.00843  -0.23713
    D6        1.76508  -0.00008  -0.00026  -0.00784  -0.00809   1.75698
    D7        3.08892  -0.00001  -0.00009  -0.00021  -0.00029   3.08863
    D8       -0.01683   0.00004   0.00090   0.00045   0.00135  -0.01547
    D9       -3.11028   0.00019   0.00097  -0.00083   0.00014  -3.11014
   D10        1.08178   0.00017   0.00113  -0.00129  -0.00016   1.08162
   D11       -1.02445   0.00018   0.00114  -0.00125  -0.00012  -1.02457
   D12        1.01308  -0.00019  -0.00025  -0.00331  -0.00356   1.00952
   D13       -1.07805  -0.00021  -0.00009  -0.00377  -0.00386  -1.08191
   D14        3.09891  -0.00020  -0.00008  -0.00374  -0.00382   3.09509
   D15       -1.07588   0.00000  -0.00015  -0.00201  -0.00216  -1.07804
   D16        3.11617  -0.00003   0.00001  -0.00247  -0.00246   3.11371
   D17        1.00995  -0.00002   0.00001  -0.00243  -0.00242   1.00753
   D18       -1.58581  -0.00005   0.00102  -0.00766  -0.00663  -1.59244
   D19        2.67069   0.00006   0.00446   0.00437   0.00885   2.67953
   D20        0.52777   0.00007  -0.00138   0.00626   0.00485   0.53262
   D21        0.62445  -0.00010   0.00193  -0.00609  -0.00414   0.62031
   D22       -1.40224   0.00002   0.00537   0.00594   0.01133  -1.39090
   D23        2.73803   0.00002  -0.00047   0.00784   0.00734   2.74537
   D24        2.73428  -0.00018   0.00195  -0.00717  -0.00521   2.72907
   D25        0.70759  -0.00006   0.00539   0.00486   0.01027   0.71786
   D26       -1.43533  -0.00006  -0.00045   0.00676   0.00627  -1.42906
   D27        1.35041  -0.00040   0.00962  -0.00904   0.00057   1.35097
   D28       -2.79202   0.00007   0.00860  -0.00294   0.00553  -2.78649
   D29       -0.80374  -0.00026   0.00825   0.00580   0.01419  -0.78955
   D30       -3.06790   0.00022  -0.00692  -0.00168  -0.00859  -3.07649
   D31        1.14847  -0.00042  -0.00905  -0.00039  -0.00945   1.13902
   D32       -1.00273  -0.00013  -0.00386  -0.00222  -0.00608  -1.00881
   D33        1.12188   0.00021  -0.00804  -0.00050  -0.00854   1.11334
   D34       -0.94494  -0.00043  -0.01018   0.00079  -0.00940  -0.95433
   D35       -3.09613  -0.00014  -0.00498  -0.00104  -0.00603  -3.10216
   D36       -0.98951   0.00020  -0.00779   0.00015  -0.00764  -0.99715
   D37       -3.05633  -0.00044  -0.00993   0.00143  -0.00850  -3.06483
   D38        1.07566  -0.00015  -0.00473  -0.00039  -0.00513   1.07053
   D39       -1.88325  -0.00094  -0.02687  -0.29870  -0.32559  -2.20884
   D40        1.28655  -0.00104  -0.02650  -0.28154  -0.30801   0.97853
   D41        2.42253   0.00011   0.00545   0.29308   0.29854   2.72107
   D42       -1.83384  -0.00024   0.00544   0.00536   0.01081  -1.82303
   D43        0.27887  -0.00065   0.00748  -0.00058   0.00689   0.28577
   D44        2.36841  -0.00033   0.00508   0.00619   0.01128   2.37969
   D45        1.28172  -0.00015   0.00513  -0.01047  -0.00534   1.27638
   D46       -2.88876  -0.00056   0.00717  -0.01641  -0.00926  -2.89801
   D47       -0.79922  -0.00024   0.00477  -0.00964  -0.00487  -0.80409
   D48        0.02067   0.00010   0.00064  -0.00886  -0.00820   0.01247
   D49       -3.09458  -0.00003   0.00101   0.00699   0.00798  -3.08660
   D50       -1.78644  -0.00007   0.01747  -0.00196   0.01518  -1.77126
   D51        2.40839   0.00019   0.01746  -0.00327   0.01387   2.42226
   D52        0.21508   0.00022   0.01902  -0.00471   0.01397   0.22905
   D53       -1.50774  -0.00012   0.00003   0.00443   0.00480  -1.50294
   D54        2.68708   0.00014   0.00002   0.00313   0.00349   2.69057
   D55        0.49378   0.00016   0.00158   0.00169   0.00359   0.49736
   D56        2.47635  -0.00020  -0.00961   0.00977  -0.00047   2.47588
   D57       -2.59291   0.00031   0.00873  -0.00526   0.00347  -2.58944
   D58        1.59652  -0.00004   0.00631   0.00150   0.00781   1.60433
   D59       -0.45803   0.00004   0.00463  -0.00465   0.00000  -0.45804
   D60       -0.54687   0.00009   0.00793  -0.00465   0.00327  -0.54360
   D61       -2.64063  -0.00026   0.00550   0.00211   0.00761  -2.63302
   D62        1.58800  -0.00018   0.00382  -0.00404  -0.00021   1.58780
   D63        1.62686  -0.00036   0.00406  -0.00140   0.00265   1.62950
   D64       -0.46690  -0.00071   0.00164   0.00536   0.00699  -0.45991
   D65       -2.52145  -0.00063  -0.00004  -0.00079  -0.00083  -2.52228
   D66        1.16585  -0.00023   0.00933   0.00008   0.00940   1.17525
   D67       -0.83184  -0.00032   0.00900  -0.00012   0.00888  -0.82296
   D68       -3.01619   0.00016   0.01335  -0.00041   0.01295  -3.00325
   D69        2.87334   0.00066   0.01870  -0.09853  -0.07983   2.79351
   D70        2.35210  -0.00009  -0.01032  -0.00053  -0.01005   2.34206
         Item               Value     Threshold  Converged?
 Maximum Force            0.002016     0.000450     NO 
 RMS     Force            0.000379     0.000300     NO 
 Maximum Displacement     1.431286     0.001800     NO 
 RMS     Displacement     0.229049     0.001200     NO 
 Predicted change in Energy=-1.584641D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 13:25:40 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.979599    0.073637    1.427176
      2          6           0       -2.641462    0.536839    0.148892
      3          6           0       -3.629250    1.674442    0.353267
      4          1           0       -4.084616    1.929834   -0.596348
      5          1           0       -3.130620    2.554491    0.747293
      6          1           0       -4.410910    1.381519    1.041903
      7          7           0       -1.589164    0.857163   -0.827705
      8          1           0       -3.169003   -0.339646   -0.218655
      9          1           0       -1.329629    1.831438   -0.764574
     10          1           0       -1.951532    0.743793   -1.761949
     11          8           0       -2.798365   -0.013580    2.441906
     12          1           0       -2.336982   -0.355772    3.211359
     13          8           0       -0.811696   -0.226677    1.492920
     14          1           0        3.096547   -1.633780    2.103464
     15          6           0        2.707772   -0.630641    1.976816
     16          8           0        1.235630    1.462946   -0.125080
     17          1           0        2.278931   -1.223010   -1.238170
     18          1           0        1.683392   -0.603351    2.331674
     19          1           0        3.306870    0.047898    2.570842
     20          6           0        2.328270    1.176667    0.329569
     21          1           0        1.799434   -2.026979    0.083296
     22          7           0        1.888913   -1.094524   -0.315933
     23          6           0        2.780935   -0.247428    0.500472
     24          1           0        2.815725    2.952459    0.662568
     25          8           0        3.173918    2.064933    0.750222
     26          1           0        3.807507   -0.320599    0.159325
     27          8           0       -0.048830    2.887458   -2.349277
     28          8           0        0.968777   -3.657858    0.642068
     29         29           0        0.071860   -0.266368   -0.584913
     30         17           0       -0.858903   -2.125249   -1.586663
     31          1           0        0.639921    2.711978   -1.712145
     32          1           0        0.081671    3.788010   -2.630006
     33          1           0        0.257234   -3.597548    0.002921
     34          1           0        1.290358   -4.553848    0.608591
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512159   0.000000
     3  C    2.537164   1.520406   0.000000
     4  H    3.459943   2.139746   1.083675   0.000000
     5  H    2.818106   2.160620   1.085530   1.762292   0.000000
     6  H    2.787519   2.154507   1.082135   1.758119   1.761193
     7  N    2.418850   1.470945   2.494913   2.726065   2.781659
     8  H    2.072256   1.087022   2.143705   2.476194   3.051320
     9  H    2.883764   2.057016   2.561732   2.761871   2.460105
    10  H    3.258897   2.042094   2.855693   2.704693   3.311370
    11  O    1.306776   2.363364   2.811085   3.829136   3.094688
    12  H    1.869605   3.204397   3.736364   4.772510   3.895011
    13  O    1.207687   2.395289   3.584923   4.441574   3.697061
    14  H    5.398139   6.438686   7.697004   8.459162   7.626167
    15  C    4.771746   5.772228   6.935933   7.701541   6.763403
    16  O    3.831106   3.995569   4.892913   5.361445   4.584391
    17  H    5.188491   5.406595   6.770118   7.130714   6.890197
    18  H    3.833267   4.976839   6.109550   6.946960   5.971343
    19  H    5.408825   6.441083   7.461436   8.258743   7.144901
    20  C    4.580300   5.014006   5.978326   6.523012   5.645562
    21  H    4.527659   5.128257   6.576018   7.123225   6.762854
    22  N    4.400956   4.837530   6.210081   6.701374   6.296147
    23  C    4.860509   5.490088   6.693707   7.285552   6.546614
    24  H    5.645119   5.989989   6.577742   7.088394   5.960250
    25  O    5.566171   6.042790   6.825917   7.383618   6.323518
    26  H    5.937463   6.505729   7.702152   8.241425   7.533224
    27  O    5.089897   4.299768   4.646994   4.503040   4.381443
    28  O    4.820101   5.556305   7.046892   7.634969   7.443750
    29  Cu   2.893543   2.923307   4.283122   4.701034   4.470783
    30  Cl   3.895418   3.643676   5.086826   5.275381   5.701580
    31  H    4.866011   4.354557   4.854712   4.917114   4.504511
    32  H    5.874191   5.070290   5.209416   4.994650   4.821466
    33  H    4.528745   5.051425   6.559068   7.054271   7.062523
    34  H    5.725061   6.448691   7.940990   8.507664   8.372142
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.425294   0.000000
     8  H    2.468552   2.073447   0.000000
     9  H    3.600011   1.010226   2.897401   0.000000
    10  H    3.783758   1.008452   2.244511   1.601403   0.000000
    11  O    2.550806   3.593149   2.705971   3.980301   4.354669
    12  H    3.467838   4.283045   3.529520   4.648300   5.107974
    13  O    3.967878   2.676652   2.915330   3.098447   3.582626
    14  H    8.159710   6.062378   6.806184   6.310659   6.788031
    15  C    7.456440   5.342523   6.280228   5.466046   6.129971
    16  O    5.766446   2.973233   4.760135   2.669324   3.654384
    17  H    7.532349   4.411095   5.612462   4.751384   4.694622
    18  H    6.537870   4.777488   5.488120   4.959158   5.637838
    19  H    7.979995   6.014663   7.061757   5.983572   6.848951
    20  C    6.779818   4.097274   5.728854   3.873771   4.783151
    21  H    7.148788   4.542113   5.255820   5.039574   5.015163
    22  N    6.903787   4.020946   5.114862   4.372819   4.496597
    23  C    7.393866   4.699142   5.993948   4.776899   5.338287
    24  H    7.405134   5.100414   6.887052   4.525194   5.786470
    25  O    7.621139   5.160960   6.852253   4.757212   5.858895
    26  H    8.439107   5.611186   6.986768   5.645797   6.163664
    27  O    5.726753   2.968149   4.968826   2.294974   2.925839
    28  O    7.382156   5.393395   5.373324   6.115038   5.803622
    29  Cu   5.045522   2.019967   3.262316   2.529277   2.549500
    30  Cl   5.641236   3.162922   3.224343   4.068512   3.075055
    31  H    5.904727   3.031732   5.104001   2.356347   3.254515
    32  H    6.281513   3.824898   5.780920   3.049553   3.762273
    33  H    6.903779   4.893217   4.733088   5.707984   5.180796
    34  H    8.241408   6.295524   6.191101   7.037172   6.647880
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960223   0.000000
    13  O    2.211976   2.301346   0.000000
    14  H    6.122874   5.690691   4.198460   0.000000
    15  C    5.560092   5.200884   3.575472   1.083270   0.000000
    16  O    5.004265   5.215660   3.108745   4.244896   3.311839
    17  H    6.386283   6.469702   4.243054   3.464642   3.297111
    18  H    4.521740   4.122929   2.659108   1.763766   1.084446
    19  H    6.106906   5.694407   4.266133   1.758044   1.082682
    20  C    5.671071   5.693651   3.630723   3.411095   2.474633
    21  H    5.545861   5.448637   3.470753   2.432732   2.521954
    22  N    5.544790   5.553892   3.364282   2.757292   2.478390
    23  C    5.912059   5.792557   3.727248   2.142701   1.527022
    24  H    6.594046   6.632580   4.894341   4.815458   3.818050
    25  O    6.546005   6.502847   4.657058   3.939254   2.997989
    26  H    6.995855   6.860823   4.808777   2.451445   2.146815
    27  O    6.239503   6.831899   5.004226   7.082506   6.220205
    28  O    5.541800   5.332267   3.958161   3.280240   3.737606
    29  Cu   4.178963   4.496909   2.258238   4.271524   3.693668
    30  Cl   4.944697   5.323230   3.618099   5.431774   5.258651
    31  H    6.042071   6.520271   4.584248   6.283271   5.390505
    32  H    6.962111   7.559256   5.823601   7.803270   6.902441
    33  H    5.303788   5.247203   3.837380   4.041085   4.324805
    34  H    6.379086   6.128281   4.891327   3.744832   4.390064
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.088982   0.000000
    18  H    3.241252   3.671842   0.000000
    19  H    3.682444   4.144929   1.765505   0.000000
    20  C    1.217590   2.866826   2.755496   2.693526   0.000000
    21  H    3.541310   1.619430   2.663716   3.572864   3.256327
    22  N    2.646480   1.009526   2.700613   3.413092   2.401669
    23  C    2.388444   2.055881   2.164389   2.156445   1.504048
    24  H    2.309922   4.619037   4.088017   3.509873   1.871347
    25  O    2.210318   3.945285   3.441278   2.720434   1.296567
    26  H    3.142686   2.259178   3.051379   2.490350   2.111618
    27  O    2.937026   4.852729   6.090783   6.597832   3.969083
    28  O    5.184821   3.343692   3.563068   4.787429   5.031750
    29  Cu   2.134557   2.492603   3.349190   4.530214   2.830197
    30  Cl   4.404365   3.283517   4.912515   6.273841   4.973195
    31  H    2.105641   4.288955   5.332233   5.705604   3.062074
    32  H    3.607242   5.645838   6.816731   7.172110   4.541519
    33  H    5.155797   3.356485   4.052435   5.402201   5.214309
    34  H    6.061607   3.934753   4.327807   5.393776   5.830431
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.018265   0.000000
    23  C    2.074652   1.476412   0.000000
    24  H    5.114998   4.265503   3.204179   0.000000
    25  O    4.367806   3.573526   2.358775   0.961088   0.000000
    26  H    2.636260   2.122695   1.084244   3.456848   2.537983
    27  O    5.786638   4.872937   5.094718   4.157056   4.546377
    28  O    1.913631   2.887057   3.864583   6.863522   6.133896
    29  Cu   2.555537   2.014912   2.918477   4.409746   4.103695
    30  Cl   3.140889   3.198068   4.596821   6.659208   6.267559
    31  H    5.198634   4.242504   4.270562   3.229739   3.592083
    32  H    6.642802   5.697384   5.776736   4.360532   4.894582
    33  H    2.202619   3.004859   4.223734   7.062833   6.413205
    34  H    2.630620   3.630418   4.558373   7.659916   6.883031
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.608570   0.000000
    28  O    4.407802   7.268069   0.000000
    29  Cu   3.809448   3.615822   3.716470   0.000000
    30  Cl   5.299115   5.134689   3.264437   2.307652   0.000000
    31  H    4.767864   0.954520   6.798917   3.234794   5.065667
    32  H    6.208292   0.952278   8.181343   4.540978   6.077818
    33  H    4.833973   6.905202   0.958353   3.387724   2.437253
    34  H    4.945531   8.118832   0.952540   4.614290   3.916191
                   31         32         33         34
    31  H    0.000000
    32  H    1.520512   0.000000
    33  H    6.549658   7.842805   0.000000
    34  H    7.655136   9.029730   1.532544   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.33D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.894577    0.446172   -1.464892
      2          6           0       -2.699264   -0.055623   -0.287052
      3          6           0       -3.861319   -0.952766   -0.682523
      4          1           0       -4.407582   -1.245899    0.206308
      5          1           0       -3.506591   -1.848143   -1.183365
      6          1           0       -4.538153   -0.429907   -1.345494
      7          7           0       -1.777647   -0.694176    0.665078
      8          1           0       -3.081543    0.845213    0.186206
      9          1           0       -1.693199   -1.681932    0.470751
     10          1           0       -2.165819   -0.643457    1.594446
     11          8           0       -2.626294    0.819838   -2.481074
     12          1           0       -2.068731    1.171940   -3.179055
     13          8           0       -0.689994    0.531621   -1.451262
     14          1           0        3.434765    1.261924   -1.734270
     15          6           0        2.866557    0.340141   -1.764760
     16          8           0        0.928423   -1.710556   -0.030817
     17          1           0        2.370569    0.560367    1.487383
     18          1           0        1.875351    0.550926   -2.150899
     19          1           0        3.367205   -0.350550   -2.431467
     20          6           0        2.078408   -1.572168   -0.406193
     21          1           0        2.117385    1.610594    0.280953
     22          7           0        2.016290    0.632318    0.544806
     23          6           0        2.787059   -0.246435   -0.357137
     24          1           0        2.258720   -3.345663   -0.975526
     25          8           0        2.774045   -2.536050   -0.923982
     26          1           0        3.789385   -0.411106    0.022089
     27          8           0       -0.712695   -3.161225    1.925816
     28          8           0        1.624136    3.427275   -0.063086
     29         29           0        0.068334    0.125470    0.636708
     30         17           0       -0.570158    1.971137    1.865977
     31          1           0        0.031001   -3.031339    1.341731
     32          1           0       -0.761139   -4.099969    2.078276
     33          1           0        0.878512    3.413433    0.538822
     34          1           0        2.098205    4.235478    0.108378
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4002390      0.3188582      0.2662191
 Leave Link  202 at Tue Jun  1 13:25:40 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.9419159821 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2599
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.27D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       6.04%
 GePol: Cavity surface area                          =    342.728 Ang**2
 GePol: Cavity volume                                =    360.830 Ang**3
 Leave Link  301 at Tue Jun  1 13:25:40 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.84D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   528   528   528   528   528 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 13:25:41 2021, MaxMem=  4294967296 cpu:        11.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 13:25:41 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998925   -0.003146    0.014379    0.043956 Ang=  -5.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.40474945392    
 Leave Link  401 at Tue Jun  1 13:25:45 2021, MaxMem=  4294967296 cpu:        64.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20264403.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for    646.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.04D-15 for   2069   1108.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for    153.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.80D-08 for   1604   1536.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.07D-14 for    785.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.42D-15 for   2325    285.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for    132.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.24D-16 for   2585    333.
 E= -2900.72524949999    
 DIIS: error= 5.38D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.72524949999     IErMin= 1 ErrMin= 5.38D-03
 ErrMax= 5.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-01 BMatP= 1.80D-01
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.38D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 GapD=    0.451 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.36D-03 MaxDP=5.67D-01              OVMax= 5.56D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.30D-03    CP:  1.03D+00
 E= -2900.77958045518     Delta-E=       -0.054330955182 Rises=F Damp=F
 DIIS: error= 1.81D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77958045518     IErMin= 2 ErrMin= 1.81D-03
 ErrMax= 1.81D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-03 BMatP= 1.80D-01
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02
 Coeff-Com: -0.102D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.100D+00 0.110D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.99D-04 MaxDP=6.94D-02 DE=-5.43D-02 OVMax= 1.46D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.70D-04    CP:  1.04D+00  1.08D+00
 E= -2900.78115625368     Delta-E=       -0.001575798508 Rises=F Damp=F
 DIIS: error= 1.13D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.78115625368     IErMin= 3 ErrMin= 1.13D-03
 ErrMax= 1.13D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 4.88D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02
 Coeff-Com: -0.616D-01 0.510D+00 0.552D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.609D-01 0.504D+00 0.557D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.93D-05 MaxDP=1.82D-02 DE=-1.58D-03 OVMax= 6.19D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.08D-05    CP:  1.04D+00  1.08D+00  8.69D-01
 E= -2900.78155367405     Delta-E=       -0.000397420366 Rises=F Damp=F
 DIIS: error= 3.60D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78155367405     IErMin= 4 ErrMin= 3.60D-04
 ErrMax= 3.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 2.54D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03
 Coeff-Com: -0.734D-02 0.135D-01 0.254D+00 0.739D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.732D-02 0.135D-01 0.254D+00 0.740D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.09D-05 MaxDP=8.47D-03 DE=-3.97D-04 OVMax= 1.58D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.74D-05    CP:  1.04D+00  1.08D+00  9.58D-01  8.43D-01
 E= -2900.78161137708     Delta-E=       -0.000057703032 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78161137708     IErMin= 5 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-05 BMatP= 3.33D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com:  0.231D-02-0.455D-01 0.838D-01 0.397D+00 0.563D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.231D-02-0.455D-01 0.837D-01 0.396D+00 0.563D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=9.30D-04 DE=-5.77D-05 OVMax= 9.47D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  1.04D+00  1.08D+00  9.70D-01  8.42D-01  9.64D-01
 E= -2900.78162264845     Delta-E=       -0.000011271364 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78162264845     IErMin= 6 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 5.98D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
 Coeff-Com:  0.211D-02-0.244D-01 0.321D-02 0.850D-01 0.270D+00 0.664D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.211D-02-0.243D-01 0.321D-02 0.849D-01 0.269D+00 0.665D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.01D-06 MaxDP=7.57D-04 DE=-1.13D-05 OVMax= 9.71D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.97D-06    CP:  1.04D+00  1.08D+00  9.76D-01  8.63D-01  9.83D-01
                    CP:  1.14D+00
 E= -2900.78162878180     Delta-E=       -0.000006133352 Rises=F Damp=F
 DIIS: error= 9.81D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78162878180     IErMin= 7 ErrMin= 9.81D-05
 ErrMax= 9.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-06 BMatP= 1.00D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.598D-04 0.443D-02-0.227D-01-0.830D-01-0.732D-01 0.234D+00
 Coeff-Com:  0.941D+00
 Coeff:      0.598D-04 0.443D-02-0.227D-01-0.830D-01-0.732D-01 0.234D+00
 Coeff:      0.941D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.80D-06 MaxDP=1.23D-03 DE=-6.13D-06 OVMax= 1.35D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.07D-06    CP:  1.04D+00  1.08D+00  9.84D-01  8.52D-01  1.07D+00
                    CP:  1.38D+00  1.36D+00
 E= -2900.78163582011     Delta-E=       -0.000007038309 Rises=F Damp=F
 DIIS: error= 8.58D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78163582011     IErMin= 8 ErrMin= 8.58D-05
 ErrMax= 8.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 4.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-02 0.212D-01-0.365D-02-0.749D-01-0.226D+00-0.555D+00
 Coeff-Com:  0.563D-01 0.178D+01
 Coeff:     -0.171D-02 0.212D-01-0.365D-02-0.749D-01-0.226D+00-0.555D+00
 Coeff:      0.563D-01 0.178D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=8.58D-04 DE=-7.04D-06 OVMax= 2.82D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.07D-06    CP:  1.04D+00  1.08D+00  9.88D-01  8.40D-01  1.15D+00
                    CP:  1.78D+00  2.46D+00  2.36D+00
 E= -2900.78164732198     Delta-E=       -0.000011501872 Rises=F Damp=F
 DIIS: error= 5.79D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78164732198     IErMin= 9 ErrMin= 5.79D-05
 ErrMax= 5.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 3.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.950D-03 0.671D-02 0.166D-01 0.317D-01-0.453D-01-0.434D+00
 Coeff-Com: -0.758D+00 0.716D+00 0.147D+01
 Coeff:     -0.950D-03 0.671D-02 0.166D-01 0.317D-01-0.453D-01-0.434D+00
 Coeff:     -0.758D+00 0.716D+00 0.147D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=1.06D-03 DE=-1.15D-05 OVMax= 3.39D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.07D-06    CP:  1.04D+00  1.08D+00  9.91D-01  8.49D-01  1.18D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2900.78165550382     Delta-E=       -0.000008181840 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78165550382     IErMin=10 ErrMin= 2.47D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-07 BMatP= 1.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.667D-03-0.966D-02 0.626D-02 0.483D-01 0.103D+00 0.166D+00
 Coeff-Com: -0.274D+00-0.703D+00 0.456D+00 0.121D+01
 Coeff:      0.667D-03-0.966D-02 0.626D-02 0.483D-01 0.103D+00 0.166D+00
 Coeff:     -0.274D+00-0.703D+00 0.456D+00 0.121D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.44D-06 MaxDP=6.56D-04 DE=-8.18D-06 OVMax= 2.14D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.51D-06    CP:  1.04D+00  1.08D+00  9.92D-01  8.47D-01  1.19D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
 E= -2900.78165732415     Delta-E=       -0.000001820329 Rises=F Damp=F
 DIIS: error= 8.69D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78165732415     IErMin=11 ErrMin= 8.69D-06
 ErrMax= 8.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-08 BMatP= 4.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-03-0.252D-02-0.246D-03 0.612D-02 0.276D-01 0.665D-01
 Coeff-Com:  0.353D-01-0.194D+00-0.940D-01 0.220D+00 0.935D+00
 Coeff:      0.221D-03-0.252D-02-0.246D-03 0.612D-02 0.276D-01 0.665D-01
 Coeff:      0.353D-01-0.194D+00-0.940D-01 0.220D+00 0.935D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=1.96D-04 DE=-1.82D-06 OVMax= 3.66D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.04D+00  1.08D+00  9.92D-01  8.50D-01  1.19D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.14D+00
 E= -2900.78165740353     Delta-E=       -0.000000079377 Rises=F Damp=F
 DIIS: error= 6.62D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78165740353     IErMin=12 ErrMin= 6.62D-06
 ErrMax= 6.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 5.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-04 0.878D-03-0.144D-02-0.766D-02-0.853D-02-0.707D-02
 Coeff-Com:  0.804D-01 0.624D-01-0.151D+00-0.162D+00 0.472D+00 0.721D+00
 Coeff:     -0.364D-04 0.878D-03-0.144D-02-0.766D-02-0.853D-02-0.707D-02
 Coeff:      0.804D-01 0.624D-01-0.151D+00-0.162D+00 0.472D+00 0.721D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.92D-07 MaxDP=1.53D-04 DE=-7.94D-08 OVMax= 1.47D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.16D-07    CP:  1.04D+00  1.08D+00  9.91D-01  8.53D-01  1.18D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.18D+00  1.38D+00
 E= -2900.78165742874     Delta-E=       -0.000000025212 Rises=F Damp=F
 DIIS: error= 5.95D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78165742874     IErMin=13 ErrMin= 5.95D-06
 ErrMax= 5.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 2.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.454D-04 0.607D-03-0.189D-03-0.246D-02-0.689D-02-0.147D-01
 Coeff-Com:  0.769D-02 0.467D-01-0.433D-02-0.728D-01-0.108D+00 0.145D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.454D-04 0.607D-03-0.189D-03-0.246D-02-0.689D-02-0.147D-01
 Coeff:      0.769D-02 0.467D-01-0.433D-02-0.728D-01-0.108D+00 0.145D+00
 Coeff:      0.101D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.14D-07 MaxDP=4.57D-05 DE=-2.52D-08 OVMax= 9.84D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  1.04D+00  1.08D+00  9.91D-01  8.52D-01  1.18D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.22D+00  1.49D+00  1.36D+00
 E= -2900.78165744755     Delta-E=       -0.000000018813 Rises=F Damp=F
 DIIS: error= 5.21D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78165744755     IErMin=14 ErrMin= 5.21D-06
 ErrMax= 5.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04-0.435D-03 0.904D-03 0.454D-02 0.429D-02 0.160D-02
 Coeff-Com: -0.533D-01-0.351D-01 0.107D+00 0.971D-01-0.373D+00-0.478D+00
 Coeff-Com:  0.218D+00 0.151D+01
 Coeff:      0.113D-04-0.435D-03 0.904D-03 0.454D-02 0.429D-02 0.160D-02
 Coeff:     -0.533D-01-0.351D-01 0.107D+00 0.971D-01-0.373D+00-0.478D+00
 Coeff:      0.218D+00 0.151D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.76D-07 MaxDP=5.41D-05 DE=-1.88D-08 OVMax= 1.58D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.12D-07    CP:  1.04D+00  1.08D+00  9.91D-01  8.53D-01  1.18D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.23D+00  1.60D+00  2.09D+00  2.45D+00
 E= -2900.78165747500     Delta-E=       -0.000000027448 Rises=F Damp=F
 DIIS: error= 3.97D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78165747500     IErMin=15 ErrMin= 3.97D-06
 ErrMax= 3.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 8.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.590D-04-0.883D-03 0.531D-03 0.478D-02 0.107D-01 0.193D-01
 Coeff-Com: -0.284D-01-0.678D-01 0.390D-01 0.123D+00-0.880D-02-0.359D+00
 Coeff-Com: -0.126D+01 0.628D+00 0.190D+01
 Coeff:      0.590D-04-0.883D-03 0.531D-03 0.478D-02 0.107D-01 0.193D-01
 Coeff:     -0.284D-01-0.678D-01 0.390D-01 0.123D+00-0.880D-02-0.359D+00
 Coeff:     -0.126D+01 0.628D+00 0.190D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.07D-07 MaxDP=1.02D-04 DE=-2.74D-08 OVMax= 2.88D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.11D-07    CP:  1.04D+00  1.08D+00  9.91D-01  8.54D-01  1.18D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.26D+00  1.79D+00  3.00D+00  3.00D+00  2.47D+00
 E= -2900.78165750541     Delta-E=       -0.000000030414 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78165750541     IErMin=16 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 4.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.840D-05-0.335D-04-0.254D-03-0.549D-03 0.872D-03 0.449D-02
 Coeff-Com:  0.122D-01-0.714D-04-0.343D-01-0.788D-02 0.148D+00 0.932D-01
 Coeff-Com: -0.443D+00-0.451D+00 0.557D+00 0.112D+01
 Coeff:      0.840D-05-0.335D-04-0.254D-03-0.549D-03 0.872D-03 0.449D-02
 Coeff:      0.122D-01-0.714D-04-0.343D-01-0.788D-02 0.148D+00 0.932D-01
 Coeff:     -0.443D+00-0.451D+00 0.557D+00 0.112D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.39D-07 MaxDP=4.88D-05 DE=-3.04D-08 OVMax= 1.36D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.04D+00  1.08D+00  9.91D-01  8.54D-01  1.19D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.26D+00  1.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.54D+00
 E= -2900.78165751038     Delta-E=       -0.000000004967 Rises=F Damp=F
 DIIS: error= 3.11D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.78165751038     IErMin=17 ErrMin= 3.11D-07
 ErrMax= 3.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 1.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-05 0.167D-03-0.203D-03-0.113D-02-0.204D-02-0.222D-02
 Coeff-Com:  0.903D-02 0.145D-01-0.195D-01-0.276D-01 0.566D-01 0.105D+00
 Coeff-Com:  0.903D-01-0.280D+00-0.176D+00 0.379D+00 0.856D+00
 Coeff:     -0.926D-05 0.167D-03-0.203D-03-0.113D-02-0.204D-02-0.222D-02
 Coeff:      0.903D-02 0.145D-01-0.195D-01-0.276D-01 0.566D-01 0.105D+00
 Coeff:      0.903D-01-0.280D+00-0.176D+00 0.379D+00 0.856D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.36D-05 DE=-4.97D-09 OVMax= 2.80D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.32D-08    CP:  1.04D+00  1.08D+00  9.91D-01  8.54D-01  1.19D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.27D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.24D+00
 E= -2900.78165751074     Delta-E=       -0.000000000364 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.78165751074     IErMin=18 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 1.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.396D-06 0.137D-05 0.129D-04 0.704D-04-0.243D-03-0.540D-04
 Coeff-Com: -0.143D-02 0.436D-03 0.292D-02-0.379D-03-0.109D-01-0.452D-02
 Coeff-Com:  0.425D-01 0.400D-01-0.613D-01-0.114D+00 0.188D-01 0.109D+01
 Coeff:     -0.396D-06 0.137D-05 0.129D-04 0.704D-04-0.243D-03-0.540D-04
 Coeff:     -0.143D-02 0.436D-03 0.292D-02-0.379D-03-0.109D-01-0.452D-02
 Coeff:      0.425D-01 0.400D-01-0.613D-01-0.114D+00 0.188D-01 0.109D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.85D-08 MaxDP=3.66D-06 DE=-3.64D-10 OVMax= 4.40D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.04D+00  1.08D+00  9.91D-01  8.54D-01  1.19D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.27D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.30D+00  1.27D+00
 E= -2900.78165751075     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.78165751075     IErMin=19 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 2.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.663D-06-0.154D-04 0.223D-04 0.147D-03 0.138D-03 0.379D-03
 Coeff-Com: -0.152D-02-0.130D-02 0.266D-02 0.306D-02-0.876D-02-0.144D-01
 Coeff-Com: -0.970D-02 0.474D-01 0.204D-01-0.790D-01-0.148D+00 0.181D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.663D-06-0.154D-04 0.223D-04 0.147D-03 0.138D-03 0.379D-03
 Coeff:     -0.152D-02-0.130D-02 0.266D-02 0.306D-02-0.876D-02-0.144D-01
 Coeff:     -0.970D-02 0.474D-01 0.204D-01-0.790D-01-0.148D+00 0.181D+00
 Coeff:      0.101D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=2.51D-06 DE=-9.09D-12 OVMax= 2.84D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.04D+00  1.08D+00  9.91D-01  8.54D-01  1.19D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.27D+00  1.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.32D+00  1.40D+00  1.37D+00
 E= -2900.78165751075     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78165751075     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-12 BMatP= 1.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.646D-06-0.791D-05 0.787D-06 0.227D-04 0.183D-03 0.190D-03
 Coeff-Com:  0.662D-04-0.671D-03-0.393D-03 0.126D-02 0.187D-02-0.287D-02
 Coeff-Com: -0.235D-01-0.108D-02 0.358D-01 0.231D-01-0.620D-01-0.408D+00
 Coeff-Com:  0.355D+00 0.108D+01
 Coeff:      0.646D-06-0.791D-05 0.787D-06 0.227D-04 0.183D-03 0.190D-03
 Coeff:      0.662D-04-0.671D-03-0.393D-03 0.126D-02 0.187D-02-0.287D-02
 Coeff:     -0.235D-01-0.108D-02 0.358D-01 0.231D-01-0.620D-01-0.408D+00
 Coeff:      0.355D+00 0.108D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=1.47D-06 DE=-3.64D-12 OVMax= 2.91D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.78165751069     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.78165751075     IErMin=20 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 6.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-05-0.400D-05-0.511D-04-0.562D-05-0.265D-03 0.595D-03
 Coeff-Com:  0.164D-03-0.484D-03-0.968D-03 0.223D-02 0.572D-02 0.108D-01
 Coeff-Com: -0.199D-01-0.179D-01 0.313D-01 0.926D-01 0.318D-01-0.675D+00
 Coeff-Com: -0.322D+00 0.186D+01
 Coeff:      0.258D-05-0.400D-05-0.511D-04-0.562D-05-0.265D-03 0.595D-03
 Coeff:      0.164D-03-0.484D-03-0.968D-03 0.223D-02 0.572D-02 0.108D-01
 Coeff:     -0.199D-01-0.179D-01 0.313D-01 0.926D-01 0.318D-01-0.675D+00
 Coeff:     -0.322D+00 0.186D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.15D-06 DE= 6.37D-11 OVMax= 3.82D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  1.00D+00
 E= -2900.78165751076     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 7.56D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78165751076     IErMin=20 ErrMin= 7.56D-08
 ErrMax= 7.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 3.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-05 0.170D-04-0.993D-04 0.298D-04-0.218D-03 0.132D-03
 Coeff-Com:  0.446D-03-0.387D-03-0.136D-02 0.149D-02 0.155D-01 0.954D-03
 Coeff-Com: -0.219D-01-0.193D-01 0.348D-01 0.271D+00-0.246D+00-0.779D+00
 Coeff-Com: -0.928D-01 0.184D+01
 Coeff:      0.193D-05 0.170D-04-0.993D-04 0.298D-04-0.218D-03 0.132D-03
 Coeff:      0.446D-03-0.387D-03-0.136D-02 0.149D-02 0.155D-01 0.954D-03
 Coeff:     -0.219D-01-0.193D-01 0.348D-01 0.271D+00-0.246D+00-0.779D+00
 Coeff:     -0.928D-01 0.184D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.78D-08 MaxDP=1.70D-06 DE=-7.19D-11 OVMax= 4.73D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.82D+00
 E= -2900.78165751070     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 2.48D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.78165751076     IErMin=20 ErrMin= 2.48D-08
 ErrMax= 2.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-13 BMatP= 1.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.980D-05-0.334D-04 0.537D-04-0.144D-03 0.621D-04 0.158D-03
 Coeff-Com:  0.587D-05-0.829D-03-0.848D-03 0.137D-02 0.563D-02-0.122D-02
 Coeff-Com: -0.158D-01-0.179D-01 0.850D-01 0.152D+00-0.145D+00-0.680D+00
 Coeff-Com:  0.612D+00 0.101D+01
 Coeff:      0.980D-05-0.334D-04 0.537D-04-0.144D-03 0.621D-04 0.158D-03
 Coeff:      0.587D-05-0.829D-03-0.848D-03 0.137D-02 0.563D-02-0.122D-02
 Coeff:     -0.158D-01-0.179D-01 0.850D-01 0.152D+00-0.145D+00-0.680D+00
 Coeff:      0.612D+00 0.101D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.02D-09 MaxDP=1.38D-06 DE= 6.46D-11 OVMax= 1.80D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.38D-09    CP:  1.00D+00  2.00D+00  1.51D+00
 E= -2900.78165751076     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 5.76D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78165751076     IErMin=20 ErrMin= 5.76D-09
 ErrMax= 5.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 4.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-04-0.741D-05-0.141D-04-0.183D-04 0.346D-04 0.108D-03
 Coeff-Com: -0.280D-03-0.916D-03-0.256D-02 0.271D-02 0.402D-02-0.320D-02
 Coeff-Com: -0.149D-01-0.164D-01 0.117D+00 0.104D+00-0.259D+00-0.151D+00
 Coeff-Com:  0.383D+00 0.837D+00
 Coeff:      0.126D-04-0.741D-05-0.141D-04-0.183D-04 0.346D-04 0.108D-03
 Coeff:     -0.280D-03-0.916D-03-0.256D-02 0.271D-02 0.402D-02-0.320D-02
 Coeff:     -0.149D-01-0.164D-01 0.117D+00 0.104D+00-0.259D+00-0.151D+00
 Coeff:      0.383D+00 0.837D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.59D-09 MaxDP=4.91D-07 DE=-6.64D-11 OVMax= 4.55D-07

 Error on total polarization charges =  0.01376
 SCF Done:  E(UBHandHLYP) =  -2900.78165751     A.U. after   24 cycles
            NFock= 24  Conv=0.26D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896614493325D+03 PE=-1.078811737210D+04 EE= 3.033779305283D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Jun  1 13:33:48 2021, MaxMem=  4294967296 cpu:      7692.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.75530694D+02


 **** Warning!!: The largest beta MO coefficient is  0.76196094D+02

 Leave Link  801 at Tue Jun  1 13:33:48 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 13:33:50 2021, MaxMem=  4294967296 cpu:        26.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 13:33:50 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     245
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 13:43:09 2021, MaxMem=  4294967296 cpu:      8918.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.28D+02 2.29D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.39D+01 4.27D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.98D-01 1.22D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.48D-03 4.41D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.87D-05 5.98D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.20D-07 5.83D-05.
     97 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.56D-09 2.55D-06.
     43 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.13D-11 2.64D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 1.80D-13 2.21D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.86D-15 2.62D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   758 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.23 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 14:33:07 2021, MaxMem=  4294967296 cpu:     47958.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     245
 Leave Link  701 at Tue Jun  1 14:33:22 2021, MaxMem=  4294967296 cpu:       236.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 14:33:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 14:40:26 2021, MaxMem=  4294967296 cpu:      6786.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.49839391D+00-2.83158803D+00-1.64792371D+00
 Polarizability= 1.90863904D+02 6.88558939D-01 1.72932864D+02
                -6.78838094D+00 3.81976950D+00 1.64890515D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000311397    0.000098762   -0.000098522
      2        6          -0.000380467    0.000082205   -0.000078075
      3        6          -0.000139973   -0.000027263    0.000153301
      4        1          -0.000054131    0.000032913    0.000015890
      5        1          -0.000006372    0.000131078    0.000080507
      6        1          -0.000035924    0.000021464   -0.000000764
      7        7           0.000027640   -0.000639981    0.000389481
      8        1           0.000060796    0.000115334   -0.000158949
      9        1           0.000110686    0.001233047   -0.000195101
     10        1           0.000139390   -0.001068819    0.000159284
     11        8           0.000068119    0.000153831    0.000072965
     12        1           0.000046387    0.000007794   -0.000079379
     13        8          -0.000397613   -0.000393278    0.000248759
     14        1          -0.000150944   -0.000052371   -0.000053348
     15        6           0.000050879   -0.000327196   -0.000201247
     16        8           0.000051369   -0.002567541   -0.002312668
     17        1           0.000497435   -0.000030151    0.000018411
     18        1           0.000008710    0.000147362    0.000041616
     19        1           0.000111916   -0.000118841   -0.000088280
     20        6          -0.000619226    0.001422693    0.001577790
     21        1          -0.000116523    0.001281775    0.000645368
     22        7           0.003136424    0.002768439    0.002293484
     23        6          -0.002414242   -0.003222909   -0.001773270
     24        1          -0.000037965    0.000072623    0.000005821
     25        8           0.000393249   -0.000045789   -0.000782046
     26        1          -0.000362476    0.000371812   -0.000232805
     27        8          -0.000756860   -0.000218923    0.000952439
     28        8          -0.000120659   -0.000049668    0.000335667
     29       29          -0.000387355    0.000462987   -0.000424433
     30       17          -0.000035039   -0.000058493   -0.000158821
     31        1           0.001397407    0.001110187    0.000025941
     32        1          -0.000125946    0.000029086    0.000014424
     33        1          -0.000093815   -0.000695726   -0.000063161
     34        1          -0.000176272   -0.000026440   -0.000330277
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003222909 RMS     0.000844928
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 14:40:26 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004972294 RMS     0.000556494
 Search for a local minimum.
 Step number   5 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .55649D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  1  0
     Eigenvalues ---   -0.00344   0.00037   0.00126   0.00160   0.00195
     Eigenvalues ---    0.00206   0.00227   0.00273   0.00292   0.00306
     Eigenvalues ---    0.00460   0.00565   0.00666   0.00912   0.01115
     Eigenvalues ---    0.01513   0.01755   0.01928   0.01950   0.01969
     Eigenvalues ---    0.02687   0.02801   0.03109   0.03472   0.03674
     Eigenvalues ---    0.04106   0.04193   0.04521   0.04644   0.04773
     Eigenvalues ---    0.04779   0.04809   0.04892   0.05155   0.05340
     Eigenvalues ---    0.05535   0.05879   0.06022   0.06981   0.07678
     Eigenvalues ---    0.08513   0.09107   0.09510   0.10176   0.10741
     Eigenvalues ---    0.11891   0.13168   0.13229   0.13424   0.13509
     Eigenvalues ---    0.14564   0.15292   0.15420   0.15922   0.16194
     Eigenvalues ---    0.16252   0.16611   0.19030   0.19671   0.19964
     Eigenvalues ---    0.21667   0.25264   0.25616   0.25825   0.25981
     Eigenvalues ---    0.26135   0.30379   0.31191   0.33839   0.35548
     Eigenvalues ---    0.35576   0.35797   0.35858   0.36081   0.36097
     Eigenvalues ---    0.36659   0.36726   0.37186   0.38896   0.40742
     Eigenvalues ---    0.45182   0.46722   0.46979   0.47690   0.48897
     Eigenvalues ---    0.51399   0.51841   0.55136   0.55309   0.57158
     Eigenvalues ---    0.57908   0.58056   0.74758   0.85477   0.88700
     Eigenvalues ---    1.35511
 Eigenvalue     1 is  -3.44D-03 should be greater than     0.000000 Eigenvector:
                          D39       D40       D28       D69       D29
   1                   -0.53964  -0.51802   0.24300  -0.24243   0.23309
                          D41       D27       R19       D18       D19
   1                    0.21348   0.18311  -0.16083  -0.10907  -0.10399
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.88912911D-03 EMin=-3.43577118D-03
 Quintic linear search produced a step of  0.29368.
 Iteration  1 RMS(Cart)=  0.32196209 RMS(Int)=  0.05521908
 Iteration  2 RMS(Cart)=  0.14579088 RMS(Int)=  0.02721093
 Iteration  3 RMS(Cart)=  0.08195936 RMS(Int)=  0.00541593
 Iteration  4 RMS(Cart)=  0.01667646 RMS(Int)=  0.00026221
 Iteration  5 RMS(Cart)=  0.00031051 RMS(Int)=  0.00021987
 Iteration  6 RMS(Cart)=  0.00000011 RMS(Int)=  0.00021987
 ITry= 1 IFail=0 DXMaxC= 3.29D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.30613058 RMS(Int)=  0.04810360
 Iteration  2 RMS(Cart)=  0.13118149 RMS(Int)=  0.02103977
 Iteration  3 RMS(Cart)=  0.07558714 RMS(Int)=  0.00294618
 Iteration  4 RMS(Cart)=  0.00618216 RMS(Int)=  0.00017880
 Iteration  5 RMS(Cart)=  0.00002862 RMS(Int)=  0.00017854
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017854
 ITry= 2 IFail=0 DXMaxC= 2.97D+00 DCOld= 3.29D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85757   0.00016  -0.00027   0.00092   0.00056   2.85813
    R2        2.46945  -0.00009  -0.00028   0.00165   0.00120   2.47065
    R3        2.28220  -0.00028   0.00022  -0.00111  -0.00077   2.28142
    R4        2.87315   0.00029  -0.00018  -0.00133  -0.00139   2.87176
    R5        2.77968   0.00041   0.00070  -0.00045   0.00029   2.77997
    R6        2.05417  -0.00006   0.00008   0.00261   0.00243   2.05661
    R7        2.04785   0.00003  -0.00001   0.00063   0.00056   2.04841
    R8        2.05135   0.00012  -0.00003  -0.00042  -0.00041   2.05094
    R9        2.04494   0.00002  -0.00001   0.00019   0.00016   2.04510
   R10        1.90905   0.00120   0.00020   0.01508   0.01377   1.92282
   R11        1.90570  -0.00007   0.00026  -0.00030  -0.00001   1.90569
   R12        3.81719   0.00001   0.00235  -0.01024  -0.00686   3.81033
   R13        1.81456  -0.00005   0.00003  -0.00006  -0.00002   1.81453
   R14        2.04708  -0.00002   0.00000  -0.00011  -0.00010   2.04699
   R15        2.04931   0.00001   0.00015   0.00079   0.00086   2.05017
   R16        2.04597  -0.00005  -0.00002  -0.00057  -0.00054   2.04543
   R17        2.88565  -0.00019   0.00024   0.00156   0.00165   2.88730
   R18        2.30091  -0.00040  -0.00005  -0.00639  -0.00580   2.29511
   R19        3.97908  -0.00034  -0.01379  -0.08761  -0.09264   3.88645
   R20        1.90773   0.00017  -0.00009   0.00017   0.00006   1.90779
   R21        2.84224  -0.00022  -0.00062  -0.00147  -0.00194   2.84030
   R22        2.45016   0.00000   0.00028   0.00706   0.00664   2.45679
   R23        1.92424  -0.00018   0.00000  -0.00107  -0.00096   1.92328
   R24        3.61624   0.00034   0.00399   0.02521   0.02646   3.64270
   R25        4.16235   0.00051   0.01594  -0.00914   0.00801   4.17035
   R26        2.79001  -0.00497   0.00244  -0.02111  -0.01656   2.77345
   R27        3.80763   0.00068  -0.00328   0.00983   0.00557   3.81321
   R28        2.04892  -0.00030   0.00001  -0.00063  -0.00056   2.04837
   R29        1.81619   0.00009  -0.00007  -0.00097  -0.00094   1.81525
   R30        1.80378  -0.00004   0.00029   0.00248   0.00252   1.80630
   R31        1.79954   0.00000  -0.00002   0.00054   0.00047   1.80001
   R32        1.81102  -0.00018  -0.00011   0.00024  -0.00016   1.81086
   R33        1.80004  -0.00002   0.00000  -0.00005  -0.00005   1.79999
   R34        4.36083   0.00013   0.00130   0.01958   0.01892   4.37975
    A1        1.98518  -0.00015   0.00000   0.00242   0.00215   1.98732
    A2        2.14774   0.00049  -0.00012  -0.00009  -0.00023   2.14751
    A3        2.14963  -0.00034   0.00011  -0.00279  -0.00243   2.14720
    A4        1.98223  -0.00020   0.00039   0.01261   0.01171   1.99395
    A5        1.89107   0.00033   0.00107   0.00805   0.00827   1.89934
    A6        1.82477  -0.00004  -0.00081  -0.01594  -0.01512   1.80965
    A7        1.97261  -0.00005  -0.00083  -0.00238  -0.00308   1.96953
    A8        1.91076   0.00005   0.00015  -0.00685  -0.00598   1.90479
    A9        1.87369  -0.00008   0.00002   0.00306   0.00279   1.87649
   A10        1.90874   0.00005  -0.00003  -0.00394  -0.00357   1.90517
   A11        1.93580   0.00009  -0.00013   0.00305   0.00262   1.93842
   A12        1.93082   0.00001  -0.00005   0.00210   0.00183   1.93265
   A13        1.89656  -0.00005   0.00015  -0.00048  -0.00028   1.89628
   A14        1.89432  -0.00005  -0.00002  -0.00040  -0.00038   1.89394
   A15        1.89680  -0.00006   0.00008  -0.00042  -0.00030   1.89650
   A16        1.93084  -0.00038   0.00101   0.03328   0.03027   1.96112
   A17        1.91084  -0.00039  -0.00375  -0.02296  -0.02448   1.88636
   A18        1.96854   0.00145  -0.00474   0.02112   0.01342   1.98196
   A19        1.83240   0.00035  -0.00241  -0.00288  -0.00458   1.82782
   A20        1.89405  -0.00026   0.00460   0.02120   0.02264   1.91669
   A21        1.92229  -0.00086   0.00564  -0.05153  -0.04092   1.88137
   A22        1.92300  -0.00014   0.00041  -0.00329  -0.00255   1.92045
   A23        1.90081   0.00001  -0.00011  -0.00088  -0.00090   1.89991
   A24        1.89402   0.00003   0.00019   0.00097   0.00106   1.89508
   A25        1.90522  -0.00002   0.00009   0.00150   0.00144   1.90666
   A26        1.90434   0.00002  -0.00026  -0.00117  -0.00131   1.90303
   A27        1.93404   0.00002   0.00010  -0.00237  -0.00203   1.93201
   A28        1.92481  -0.00006  -0.00001   0.00198   0.00178   1.92658
   A29        2.31147   0.00025   0.02485  -0.00395   0.02130   2.33277
   A30        2.13546  -0.00029   0.00150   0.00660   0.00737   2.14283
   A31        2.14761   0.00017  -0.00023   0.00184   0.00136   2.14897
   A32        1.99930   0.00013  -0.00141  -0.00903  -0.00961   1.98969
   A33        2.77360   0.00009   0.00342   0.06341   0.06045   2.83404
   A34        2.34644   0.00023   0.00483   0.06111   0.05956   2.40600
   A35        1.84998   0.00038   0.00024   0.00255   0.00249   1.85247
   A36        1.92278  -0.00028   0.00087   0.00232   0.00294   1.92572
   A37        1.85330  -0.00012  -0.00057  -0.01592  -0.01501   1.83829
   A38        1.94088  -0.00068  -0.00147  -0.01721  -0.01691   1.92397
   A39        1.92780  -0.00044   0.00037  -0.00720  -0.00600   1.92180
   A40        1.96368   0.00112   0.00059   0.03378   0.03099   1.99467
   A41        1.91034   0.00021  -0.00125  -0.00769  -0.00815   1.90219
   A42        1.94087  -0.00037  -0.00103  -0.00523  -0.00571   1.93515
   A43        1.90988   0.00013  -0.00015  -0.00027  -0.00039   1.90949
   A44        1.87400   0.00010   0.00136   0.01024   0.01054   1.88455
   A45        1.88925  -0.00013   0.00129   0.00060   0.00179   1.89104
   A46        1.93836   0.00005  -0.00015   0.00246   0.00203   1.94038
   A47        1.93905  -0.00001   0.00032   0.00033   0.00062   1.93966
   A48        1.84600   0.00017  -0.00112   0.01272   0.01032   1.85632
   A49        2.27161  -0.00002  -0.00619  -0.00088  -0.00720   2.26441
   A50        1.86128  -0.00044   0.00043  -0.00286  -0.00150   1.85978
   A51        1.63504  -0.00042  -0.00376  -0.04736  -0.04638   1.58867
   A52        1.66152  -0.00031  -0.00100  -0.02659  -0.02493   1.63659
   A53        2.52576  -0.00191   0.06897  -0.22528  -0.13378   2.39198
   A54        3.29656  -0.00073  -0.00475  -0.07395  -0.07130   3.22526
   A55        3.08129  -0.00006  -0.01382  -0.07664  -0.08280   2.99850
    D1        0.73474  -0.00018  -0.00203  -0.08802  -0.08130   0.65344
    D2        2.94191  -0.00014  -0.00200  -0.07554  -0.06992   2.87199
    D3       -1.34716  -0.00011  -0.00190  -0.07621  -0.07050  -1.41766
    D4       -2.44430  -0.00028  -0.00251  -0.10167  -0.09406  -2.53836
    D5       -0.23713  -0.00024  -0.00248  -0.08919  -0.08269  -0.31981
    D6        1.75698  -0.00021  -0.00238  -0.08986  -0.08326   1.67372
    D7        3.08863  -0.00004  -0.00009  -0.00632  -0.00577   3.08286
    D8       -0.01547   0.00004   0.00040   0.00728   0.00694  -0.00853
    D9       -3.11014   0.00014   0.00004   0.00704   0.00638  -3.10375
   D10        1.08162   0.00011  -0.00005   0.00826   0.00739   1.08901
   D11       -1.02457   0.00011  -0.00003   0.00536   0.00479  -1.01978
   D12        1.00952  -0.00010  -0.00105  -0.01212  -0.01195   0.99757
   D13       -1.08191  -0.00013  -0.00113  -0.01091  -0.01094  -1.09285
   D14        3.09509  -0.00013  -0.00112  -0.01381  -0.01354   3.08155
   D15       -1.07804   0.00000  -0.00063  -0.00973  -0.00940  -1.08744
   D16        3.11371  -0.00003  -0.00072  -0.00851  -0.00839   3.10532
   D17        1.00753  -0.00003  -0.00071  -0.01142  -0.01100   0.99653
   D18       -1.59244  -0.00022  -0.00195  -0.12194  -0.11200  -1.70444
   D19        2.67953  -0.00020   0.00260  -0.12400  -0.10886   2.57067
   D20        0.53262   0.00019   0.00142  -0.05551  -0.04834   0.48427
   D21        0.62031  -0.00027  -0.00122  -0.10090  -0.09234   0.52797
   D22       -1.39090  -0.00025   0.00333  -0.10295  -0.08920  -1.48010
   D23        2.74537   0.00014   0.00215  -0.03446  -0.02868   2.71668
   D24        2.72907  -0.00029  -0.00153  -0.10884  -0.09980   2.62927
   D25        0.71786  -0.00027   0.00302  -0.11089  -0.09666   0.62120
   D26       -1.42906   0.00012   0.00184  -0.04240  -0.03615  -1.46520
   D27        1.35097   0.00028   0.00017   0.20045   0.18047   1.53145
   D28       -2.78649   0.00059   0.00162   0.27230   0.24699  -2.53951
   D29       -0.78955   0.00040   0.00417   0.25309   0.23175  -0.55779
   D30       -3.07649  -0.00010  -0.00252  -0.00687  -0.00870  -3.08519
   D31        1.13902  -0.00014  -0.00278  -0.01145  -0.01309   1.12592
   D32       -1.00881  -0.00005  -0.00179  -0.01086  -0.01156  -1.02036
   D33        1.11334  -0.00011  -0.00251  -0.00526  -0.00724   1.10611
   D34       -0.95433  -0.00015  -0.00276  -0.00985  -0.01163  -0.96596
   D35       -3.10216  -0.00006  -0.00177  -0.00925  -0.01010  -3.11225
   D36       -0.99715  -0.00011  -0.00224  -0.00356  -0.00544  -1.00259
   D37       -3.06483  -0.00015  -0.00250  -0.00814  -0.00983  -3.07466
   D38        1.07053  -0.00006  -0.00151  -0.00755  -0.00830   1.06224
   D39       -2.20884  -0.00176  -0.09562  -0.53762  -0.57953  -2.78837
   D40        0.97853  -0.00183  -0.09046  -0.52068  -0.55902   0.41952
   D41        2.72107   0.00079   0.08767   0.20080   0.26840   2.98946
   D42       -1.82303   0.00005   0.00317  -0.01352  -0.00899  -1.83202
   D43        0.28577  -0.00021   0.00202  -0.01813  -0.01432   0.27145
   D44        2.37969  -0.00016   0.00331  -0.00913  -0.00490   2.37479
   D45        1.27638   0.00011  -0.00157  -0.02891  -0.02757   1.24880
   D46       -2.89801  -0.00015  -0.00272  -0.03352  -0.03290  -2.93092
   D47       -0.80409  -0.00010  -0.00143  -0.02452  -0.02348  -0.82758
   D48        0.01247   0.00004  -0.00241  -0.00699  -0.00865   0.00382
   D49       -3.08660  -0.00001   0.00234   0.00839   0.00984  -3.07676
   D50       -1.77126  -0.00012   0.00446  -0.02081  -0.01457  -1.78583
   D51        2.42226   0.00036   0.00407  -0.01567  -0.01035   2.41191
   D52        0.22905  -0.00027   0.00410  -0.04159  -0.03368   0.19537
   D53       -1.50294   0.00003   0.00141   0.00721   0.00824  -1.49470
   D54        2.69057   0.00051   0.00102   0.01235   0.01246   2.70303
   D55        0.49736  -0.00011   0.00105  -0.01357  -0.01086   0.48650
   D56        2.47588  -0.00016  -0.00014  -0.00581  -0.00595   2.46993
   D57       -2.58944   0.00038   0.00102   0.05880   0.05397  -2.53546
   D58        1.60433   0.00027   0.00230   0.06482   0.06069   1.66502
   D59       -0.45804   0.00034   0.00000   0.05653   0.05091  -0.40713
   D60       -0.54360   0.00026   0.00096   0.05286   0.04856  -0.49504
   D61       -2.63302   0.00015   0.00224   0.05888   0.05528  -2.57774
   D62        1.58780   0.00022  -0.00006   0.05059   0.04550   1.63329
   D63        1.62950   0.00000   0.00078   0.05565   0.05078   1.68028
   D64       -0.45991  -0.00011   0.00205   0.06167   0.05749  -0.40242
   D65       -2.52228  -0.00005  -0.00024   0.05338   0.04771  -2.47458
   D66        1.17525   0.00027   0.00276   0.07139   0.06712   1.24237
   D67       -0.82296   0.00010   0.00261   0.08054   0.07506  -0.74790
   D68       -3.00325   0.00050   0.00380   0.08351   0.07888  -2.92436
   D69        2.79351  -0.00015  -0.02344  -0.13319  -0.14331   2.65020
   D70        2.34206  -0.00010  -0.00295  -0.01207  -0.01337   2.32869
         Item               Value     Threshold  Converged?
 Maximum Force            0.004972     0.000450     NO 
 RMS     Force            0.000556     0.000300     NO 
 Maximum Displacement     2.970337     0.001800     NO 
 RMS     Displacement     0.484397     0.001200     NO 
 Predicted change in Energy=-5.307974D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 14:40:27 2021, MaxMem=  4294967296 cpu:        15.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.918534    0.435827    1.333836
      2          6           0       -2.640054    0.552796    0.009730
      3          6           0       -3.607287    1.722012   -0.072725
      4          1           0       -4.104184    1.705384   -1.035953
      5          1           0       -3.085652    2.667922    0.032405
      6          1           0       -4.358839    1.652940    0.702906
      7          7           0       -1.645375    0.556855   -1.074118
      8          1           0       -3.198923   -0.378292   -0.062096
      9          1           0       -1.421939    1.497593   -1.391014
     10          1           0       -2.056085    0.106500   -1.877524
     11          8           0       -2.658503    0.739353    2.368073
     12          1           0       -2.164716    0.596524    3.179108
     13          8           0       -0.780320    0.045265    1.431049
     14          1           0        3.256584   -1.760440    1.947287
     15          6           0        2.849769   -0.760151    1.861939
     16          8           0        1.207075    1.344731   -0.094101
     17          1           0        2.248412   -1.361995   -1.302733
     18          1           0        1.850657   -0.750705    2.284669
     19          1           0        3.478166   -0.082986    2.425986
     20          6           0        2.326350    1.062951    0.283899
     21          1           0        1.833816   -2.128746    0.063441
     22          7           0        1.896643   -1.209489   -0.368813
     23          6           0        2.816921   -0.353831    0.389429
     24          1           0        2.804579    2.834130    0.668249
     25          8           0        3.180228    1.950608    0.700029
     26          1           0        3.819925   -0.398961   -0.019095
     27          8           0       -0.477232    3.301524   -1.258220
     28          8           0        1.143492   -3.789943    0.756012
     29         29           0        0.051395   -0.430720   -0.614464
     30         17           0       -0.857493   -2.426226   -1.365096
     31          1           0        0.354663    3.053287   -0.858240
     32          1           0       -0.606482    4.223793   -1.058171
     33          1           0        0.388649   -3.793453    0.165693
     34          1           0        1.517395   -4.665409    0.723747
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512458   0.000000
     3  C    2.546483   1.519672   0.000000
     4  H    3.464786   2.136724   1.083970   0.000000
     5  H    2.835160   2.161673   1.085311   1.762180   0.000000
     6  H    2.799023   2.155233   1.082222   1.758189   1.760899
     7  N    2.426419   1.471098   2.491882   2.714096   2.784851
     8  H    2.061751   1.088310   2.139662   2.471760   3.049784
     9  H    2.966271   2.082914   2.562030   2.713611   2.482687
    10  H    3.231132   2.025322   2.876353   2.731187   3.356892
    11  O    1.307413   2.365782   2.797017   3.822382   3.058950
    12  H    1.868544   3.205123   3.731240   4.770518   3.878215
    13  O    1.207277   2.395066   3.614493   4.459839   3.761527
    14  H    5.655241   6.623860   7.957427   8.665596   7.968758
    15  C    4.944286   5.940763   7.183149   7.926796   7.094230
    16  O    3.554509   3.929165   4.829169   5.406165   4.493811
    17  H    5.248532   5.411661   6.731510   7.059423   6.817261
    18  H    4.064325   5.200091   6.439005   7.247002   6.413022
    19  H    5.530490   6.608716   7.726915   8.524982   7.508690
    20  C    4.417543   5.000059   5.980768   6.595945   5.650570
    21  H    4.719223   5.216231   6.667269   7.153255   6.870964
    22  N    4.490173   4.881656   6.242965   6.704586   6.326022
    23  C    4.892851   5.544792   6.767064   7.360283   6.640694
    24  H    5.338788   5.939879   6.549647   7.204816   5.926782
    25  O    5.356645   6.025452   6.835186   7.492425   6.342043
    26  H    5.954596   6.529778   7.724305   8.261584   7.556151
    27  O    4.124115   3.720350   3.701013   3.968860   2.978426
    28  O    5.250430   5.807886   7.323822   7.806911   7.753276
    29  Cu   2.902998   2.932715   4.279450   4.691421   4.456578
    30  Cl   4.074481   3.733932   5.141933   5.264935   5.733066
    31  H    4.101672   3.996768   4.252807   4.661517   3.574565
    32  H    4.668176   4.330363   4.029248   4.310081   3.123520
    33  H    4.957263   5.299740   6.815035   7.201854   7.337431
    34  H    6.180649   6.709982   8.227750   8.676732   8.685835
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.423756   0.000000
     8  H    2.461003   2.076584   0.000000
     9  H    3.610265   1.017513   2.905622   0.000000
    10  H    3.788505   1.008446   2.199291   1.604361   0.000000
    11  O    2.549229   3.592828   2.728902   4.029237   4.334571
    12  H    3.473006   4.285000   3.539104   4.716955   5.081482
    13  O    3.990064   2.699242   2.873764   3.238050   3.546545
    14  H    8.437672   6.207088   6.900835   6.606633   6.807282
    15  C    7.689629   5.528224   6.358806   5.824654   6.229131
    16  O    5.631128   3.117315   4.731031   2.935483   3.919442
    17  H    7.534466   4.346933   5.672769   4.653655   4.584272
    18  H    6.843780   5.021296   5.580704   5.410672   5.772459
    19  H    8.209817   6.237852   7.131709   6.409270   7.013133
    20  C    6.724240   4.227877   5.720624   4.128427   4.979185
    21  H    7.284164   4.539963   5.329945   5.085835   4.888251
    22  N    6.962265   4.020363   5.172017   4.402973   4.430812
    23  C    7.457676   4.783660   6.032815   4.956377   5.394179
    24  H    7.260232   5.293762   6.848000   4.887775   6.127559
    25  O    7.544942   5.326968   6.833607   5.075197   6.120742
    26  H    8.463083   5.647669   7.019011   5.740751   6.183587
    27  O    4.650883   2.988588   4.730683   2.040655   3.617249
    28  O    7.739732   5.479217   5.582583   6.256932   5.688152
    29  Cu   5.052451   2.016337   3.297336   2.547966   2.515034
    30  Cl   5.759831   3.099065   3.372557   3.964294   2.848492
    31  H    5.158996   3.206076   5.003754   2.420815   3.941345
    32  H    4.877587   3.811297   5.375138   2.864947   4.441260
    33  H    7.245029   4.959795   4.958416   5.804888   5.035980
    34  H    8.628563   6.364548   6.421882   7.148041   6.504420
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960210   0.000000
    13  O    2.210733   2.296987   0.000000
    14  H    6.435392   6.038473   4.452377   0.000000
    15  C    5.731120   5.359157   3.743249   1.083218   0.000000
    16  O    4.622929   4.758433   2.822133   4.243800   3.309844
    17  H    6.478293   6.587746   4.315919   3.426047   3.277041
    18  H    4.749711   4.328772   2.878242   1.763525   1.084903
    19  H    6.191793   5.733328   4.375049   1.758438   1.082397
    20  C    5.412693   5.363717   3.464540   3.406425   2.467363
    21  H    5.806741   5.755236   3.664749   2.389308   2.477864
    22  N    5.660201   5.687184   3.461220   2.741770   2.467106
    23  C    5.923710   5.788108   3.766217   2.144475   1.527894
    24  H    6.092845   6.000433   4.605556   4.790650   3.787584
    25  O    6.191954   6.045479   4.455409   3.915784   2.967735
    26  H    6.997454   6.858238   4.843812   2.457161   2.147080
    27  O    4.946986   5.463929   4.234059   7.059755   6.107498
    28  O    6.129309   6.004726   4.343449   3.162780   3.648849
    29  Cu   4.196206   4.511936   2.258857   4.313230   3.751266
    30  Cl   5.215465   5.612098   3.732647   5.323606   5.189736
    31  H    4.984230   5.355664   3.946800   6.282046   5.307282
    32  H    5.300119   5.791348   4.866882   7.730919   6.731450
    33  H    5.889137   5.905272   4.207537   3.941100   4.258555
    34  H    7.025196   6.875658   5.288687   3.600093   4.280391
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.141901   0.000000
    18  H    3.234749   3.660784   0.000000
    19  H    3.680634   4.129347   1.764824   0.000000
    20  C    1.214521   2.898938   2.742027   2.688566   0.000000
    21  H    3.533082   1.620565   2.614027   3.531379   3.236993
    22  N    2.659890   1.009557   2.693245   3.403105   2.403054
    23  C    2.389669   2.050124   2.164050   2.158278   1.503020
    24  H    2.313332   4.669214   4.046458   3.471732   1.874434
    25  O    2.211575   3.981542   3.402343   2.683877   1.300080
    26  H    3.142146   2.246067   3.051077   2.488988   2.111815
    27  O    2.832155   5.401807   5.864443   6.377574   3.905049
    28  O    5.204961   3.369601   3.474744   4.688395   5.017233
    29  Cu   2.181422   2.483520   3.427055   4.594346   2.865926
    30  Cl   4.483078   3.283766   4.843784   6.217798   5.003039
    31  H    2.056618   4.824787   5.156184   5.511680   3.025470
    32  H    3.536583   6.277838   6.477480   6.882735   4.515925
    33  H    5.209439   3.395141   3.985705   5.331192   5.230040
    34  H    6.073463   3.943800   4.227582   5.266958   5.801895
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017755   0.000000
    23  C    2.055015   1.467649   0.000000
    24  H    5.092968   4.272084   3.200155   0.000000
    25  O    4.342718   3.574385   2.353488   0.960590   0.000000
    26  H    2.635071   2.116193   1.083950   3.457781   2.539060
    27  O    6.047774   5.174511   5.189201   3.834061   4.363110
    28  O    1.927635   2.913968   3.839481   6.829734   6.091417
    29  Cu   2.553404   2.017862   2.943102   4.459218   4.145867
    30  Cl   3.061430   3.171481   4.568862   6.724330   6.302746
    31  H    5.467254   4.559441   4.384957   2.894873   3.409974
    32  H    6.896943   6.021744   5.896599   4.067804   4.753716
    33  H    2.206855   3.039179   4.216345   7.072068   6.408796
    34  H    2.640224   3.644297   4.515555   7.609403   6.821822
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.804703   0.000000
    28  O    4.388946   7.548032   0.000000
    29  Cu   3.815402   3.824070   3.788834   0.000000
    30  Cl   5.272548   5.741354   3.219125   2.317665   0.000000
    31  H    4.962885   0.955853   7.075158   3.505668   5.634828
    32  H    6.484028   0.952526   8.400812   4.721671   6.661829
    33  H    4.830153   7.288071   0.958268   3.468480   2.401144
    34  H    4.904696   8.448594   0.952514   4.676810   3.875216
                   31         32         33         34
    31  H    0.000000
    32  H    1.527696   0.000000
    33  H    6.922965   8.170946   0.000000
    34  H    7.964477   9.311498   1.531600   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.24D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.848174    0.239300   -1.463810
      2          6           0       -2.638464    0.612739   -0.229502
      3          6           0       -4.030072    0.004859   -0.171937
      4          1           0       -4.534479    0.354872    0.721402
      5          1           0       -3.981330   -1.078913   -0.140898
      6          1           0       -4.613346    0.300711   -1.034182
      7          7           0       -1.831478    0.305988    0.961635
      8          1           0       -2.724641    1.695545   -0.296774
      9          1           0       -2.076416   -0.591071    1.374702
     10          1           0       -2.053356    0.985074    1.673376
     11          8           0       -2.569484    0.166617   -2.551816
     12          1           0       -2.007332   -0.021415   -3.307218
     13          8           0       -0.651892    0.076955   -1.455393
     14          1           0        3.791593   -0.145231   -1.627846
     15          6           0        2.974890   -0.847665   -1.514081
     16          8           0        0.427972   -1.764394    0.390620
     17          1           0        2.481767    0.338215    1.500802
     18          1           0        2.110534   -0.470258   -2.050240
     19          1           0        3.272032   -1.794854   -1.945501
     20          6           0        1.578772   -2.049635    0.127261
     21          1           0        2.553597    1.035848    0.039850
     22          7           0        2.166878    0.242332    0.546413
     23          6           0        2.658114   -1.015359   -0.028822
     24          1           0        1.239196   -3.883587   -0.059314
     25          8           0        1.971986   -3.264972   -0.114699
     26          1           0        3.542941   -1.364421    0.490972
     27          8           0       -2.032958   -2.627715    1.494975
     28          8           0        2.732055    2.733173   -0.856261
     29         29           0        0.155967    0.386590    0.631213
     30         17           0        0.185969    2.653648    1.111958
     31          1           0       -1.151723   -2.819692    1.178394
     32          1           0       -2.546900   -3.417040    1.353073
     33          1           0        2.018608    3.138896   -0.361630
     34          1           0        3.455091    3.353199   -0.847829
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4158768      0.3280361      0.2487411
 Leave Link  202 at Tue Jun  1 14:40:28 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1953.2476340737 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2605
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.37D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       5.83%
 GePol: Cavity surface area                          =    338.172 Ang**2
 GePol: Cavity volume                                =    358.942 Ang**3
 Leave Link  301 at Tue Jun  1 14:40:28 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  5.99D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 14:40:29 2021, MaxMem=  4294967296 cpu:        19.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 14:40:29 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.981809    0.130611    0.007539    0.137604 Ang=  21.89 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7537 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.40452290721    
 Leave Link  401 at Tue Jun  1 14:40:34 2021, MaxMem=  4294967296 cpu:        73.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20358075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for    301.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.80D-15 for   1990    142.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    789.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.40D-11 for   2006   1990.
 E= -2900.50619465320    
 DIIS: error= 9.84D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.50619465320     IErMin= 1 ErrMin= 9.84D-03
 ErrMax= 9.84D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-01 BMatP= 7.57D-01
 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.84D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.455 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.91D-03 MaxDP=1.23D+00              OVMax= 1.10D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.77D-03    CP:  1.06D+00
 E= -2900.76780606726     Delta-E=       -0.261611414061 Rises=F Damp=F
 DIIS: error= 2.57D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.76780606726     IErMin= 2 ErrMin= 2.57D-03
 ErrMax= 2.57D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-02 BMatP= 7.57D-01
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02
 Coeff-Com: -0.636D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.620D-01 0.106D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.04D-03 MaxDP=1.95D-01 DE=-2.62D-01 OVMax= 3.64D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.27D-04    CP:  1.08D+00  1.09D+00
 E= -2900.77487609775     Delta-E=       -0.007070030490 Rises=F Damp=F
 DIIS: error= 3.15D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77487609775     IErMin= 2 ErrMin= 2.57D-03
 ErrMax= 3.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-02 BMatP= 3.31D-02
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.15D-02
 Coeff-Com: -0.688D-01 0.563D+00 0.506D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.666D-01 0.545D+00 0.522D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.22D-04 MaxDP=5.60D-02 DE=-7.07D-03 OVMax= 2.34D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.50D-04    CP:  1.08D+00  1.08D+00  8.36D-01
 E= -2900.78039398180     Delta-E=       -0.005517884056 Rises=F Damp=F
 DIIS: error= 6.43D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78039398180     IErMin= 4 ErrMin= 6.43D-04
 ErrMax= 6.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-03 BMatP= 3.27D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.43D-03
 Coeff-Com: -0.129D-01 0.424D-01 0.185D+00 0.786D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.129D-01 0.422D-01 0.183D+00 0.787D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=3.28D-02 DE=-5.52D-03 OVMax= 6.18D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.86D-05    CP:  1.08D+00  1.09D+00  9.19D-01  9.03D-01
 E= -2900.78075617389     Delta-E=       -0.000362192087 Rises=F Damp=F
 DIIS: error= 4.23D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78075617389     IErMin= 5 ErrMin= 4.23D-04
 ErrMax= 4.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-04 BMatP= 1.71D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03
 Coeff-Com:  0.224D-02-0.511D-01 0.338D-01 0.419D+00 0.596D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.223D-02-0.509D-01 0.337D-01 0.418D+00 0.597D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.01D-05 MaxDP=5.68D-03 DE=-3.62D-04 OVMax= 4.29D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.66D-05    CP:  1.08D+00  1.08D+00  9.35D-01  9.93D-01  8.56D-01
 E= -2900.78085322220     Delta-E=       -0.000097048308 Rises=F Damp=F
 DIIS: error= 3.84D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78085322220     IErMin= 6 ErrMin= 3.84D-04
 ErrMax= 3.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-05 BMatP= 4.23D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03
 Coeff-Com:  0.257D-02-0.297D-01-0.715D-02 0.101D+00 0.292D+00 0.641D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.256D-02-0.295D-01-0.713D-02 0.101D+00 0.291D+00 0.642D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.17D-05 MaxDP=3.84D-03 DE=-9.70D-05 OVMax= 4.03D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.55D-05    CP:  1.08D+00  1.08D+00  9.38D-01  1.01D+00  8.86D-01
                    CP:  1.16D+00
 E= -2900.78089482656     Delta-E=       -0.000041604359 Rises=F Damp=F
 DIIS: error= 3.60D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78089482656     IErMin= 7 ErrMin= 3.60D-04
 ErrMax= 3.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 7.52D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03
 Coeff-Com:  0.359D-03 0.308D-02-0.139D-01-0.882D-01-0.599D-01 0.288D+00
 Coeff-Com:  0.871D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.358D-03 0.307D-02-0.139D-01-0.879D-01-0.597D-01 0.287D+00
 Coeff:      0.871D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.61D-05 MaxDP=2.35D-03 DE=-4.16D-05 OVMax= 5.70D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.08D+00  1.08D+00  9.42D-01  1.01D+00  9.67D-01
                    CP:  1.40D+00  1.33D+00
 E= -2900.78094213545     Delta-E=       -0.000047308894 Rises=F Damp=F
 DIIS: error= 3.21D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78094213545     IErMin= 8 ErrMin= 3.21D-04
 ErrMax= 3.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 3.50D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03
 Coeff-Com: -0.128D-02 0.172D-01 0.151D-02-0.705D-01-0.175D+00-0.331D+00
 Coeff-Com:  0.131D+00 0.143D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.128D-02 0.171D-01 0.150D-02-0.702D-01-0.174D+00-0.330D+00
 Coeff:      0.131D+00 0.143D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.16D-05 MaxDP=2.33D-03 DE=-4.73D-05 OVMax= 9.65D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.48D-06    CP:  1.08D+00  1.08D+00  9.44D-01  1.00D+00  1.01D+00
                    CP:  1.72D+00  2.05D+00  2.19D+00
 E= -2900.78100750716     Delta-E=       -0.000065371706 Rises=F Damp=F
 DIIS: error= 2.55D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78100750716     IErMin= 9 ErrMin= 2.55D-04
 ErrMax= 2.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 2.25D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
 Coeff-Com: -0.798D-03 0.149D-02 0.156D-01 0.762D-01 0.179D-01-0.380D+00
 Coeff-Com: -0.881D+00 0.263D+00 0.189D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.796D-03 0.149D-02 0.155D-01 0.760D-01 0.178D-01-0.379D+00
 Coeff:     -0.879D+00 0.262D+00 0.189D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.74D-05 MaxDP=4.17D-03 DE=-6.54D-05 OVMax= 1.71D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.78D-05    CP:  1.08D+00  1.08D+00  9.44D-01  9.88D-01  1.06D+00
                    CP:  2.16D+00  3.00D+00  3.00D+00  2.69D+00
 E= -2900.78108703534     Delta-E=       -0.000079528179 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78108703534     IErMin=10 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 1.44D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com:  0.903D-03-0.142D-01 0.199D-02 0.749D-01 0.147D+00 0.169D+00
 Coeff-Com: -0.341D+00-0.104D+01 0.486D+00 0.152D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.901D-03-0.142D-01 0.199D-02 0.748D-01 0.147D+00 0.169D+00
 Coeff:     -0.340D+00-0.104D+01 0.486D+00 0.152D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.43D-05 MaxDP=3.94D-03 DE=-7.95D-05 OVMax= 1.59D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.99D-05    CP:  1.08D+00  1.08D+00  9.46D-01  9.83D-01  1.07D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2900.78111941373     Delta-E=       -0.000032378393 Rises=F Damp=F
 DIIS: error= 2.70D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78111941373     IErMin=11 ErrMin= 2.70D-05
 ErrMax= 2.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-07 BMatP= 5.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.448D-03-0.569D-02-0.151D-02 0.177D-01 0.575D-01 0.107D+00
 Coeff-Com:  0.334D-02-0.419D+00-0.107D+00 0.573D+00 0.774D+00
 Coeff:      0.448D-03-0.569D-02-0.151D-02 0.177D-01 0.575D-01 0.107D+00
 Coeff:      0.334D-02-0.419D+00-0.107D+00 0.573D+00 0.774D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.60D-06 MaxDP=6.93D-04 DE=-3.24D-05 OVMax= 2.75D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.56D-06    CP:  1.08D+00  1.08D+00  9.45D-01  9.80D-01  1.08D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.17D+00
 E= -2900.78112100271     Delta-E=       -0.000001588975 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78112100271     IErMin=12 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-07 BMatP= 9.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.600D-04 0.148D-02-0.108D-02-0.131D-01-0.126D-01-0.141D-01
 Coeff-Com:  0.104D+00 0.100D+00-0.170D+00-0.177D+00 0.336D+00 0.846D+00
 Coeff:     -0.600D-04 0.148D-02-0.108D-02-0.131D-01-0.126D-01-0.141D-01
 Coeff:      0.104D+00 0.100D+00-0.170D+00-0.177D+00 0.336D+00 0.846D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.84D-06 MaxDP=7.22D-04 DE=-1.59D-06 OVMax= 1.04D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.97D-06    CP:  1.08D+00  1.08D+00  9.44D-01  9.81D-01  1.08D+00
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  1.29D+00  1.18D+00
 E= -2900.78112135042     Delta-E=       -0.000000347716 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78112135042     IErMin=13 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-08 BMatP= 3.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.607D-04 0.908D-03 0.182D-03-0.416D-02-0.733D-02-0.251D-01
 Coeff-Com:  0.239D-01 0.559D-01 0.236D-02-0.110D+00-0.681D-01 0.223D+00
 Coeff-Com:  0.909D+00
 Coeff:     -0.607D-04 0.908D-03 0.182D-03-0.416D-02-0.733D-02-0.251D-01
 Coeff:      0.239D-01 0.559D-01 0.236D-02-0.110D+00-0.681D-01 0.223D+00
 Coeff:      0.909D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=2.26D-04 DE=-3.48D-07 OVMax= 3.53D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.81D-07    CP:  1.08D+00  1.08D+00  9.44D-01  9.80D-01  1.08D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  2.66D+00
                    CP:  1.33D+00  1.28D+00  1.27D+00
 E= -2900.78112146174     Delta-E=       -0.000000111322 Rises=F Damp=F
 DIIS: error= 8.22D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78112146174     IErMin=14 ErrMin= 8.22D-06
 ErrMax= 8.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 9.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-05-0.168D-03 0.288D-03 0.200D-02 0.190D-02-0.262D-02
 Coeff-Com: -0.143D-01-0.187D-01 0.385D-01 0.205D-01-0.841D-01-0.115D+00
 Coeff-Com:  0.263D+00 0.909D+00
 Coeff:      0.100D-05-0.168D-03 0.288D-03 0.200D-02 0.190D-02-0.262D-02
 Coeff:     -0.143D-01-0.187D-01 0.385D-01 0.205D-01-0.841D-01-0.115D+00
 Coeff:      0.263D+00 0.909D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.96D-07 MaxDP=8.34D-05 DE=-1.11D-07 OVMax= 1.23D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.61D-07    CP:  1.08D+00  1.08D+00  9.44D-01  9.79D-01  1.09D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.34D+00  1.32D+00  1.32D+00  1.44D+00
 E= -2900.78112153303     Delta-E=       -0.000000071286 Rises=F Damp=F
 DIIS: error= 7.18D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78112153303     IErMin=15 ErrMin= 7.18D-06
 ErrMax= 7.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 4.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-04-0.418D-03-0.169D-03 0.181D-02 0.294D-02 0.145D-01
 Coeff-Com: -0.109D-01-0.223D-01-0.706D-02 0.511D-01 0.372D-01-0.137D+00
 Coeff-Com: -0.618D+00 0.357D-01 0.165D+01
 Coeff:      0.302D-04-0.418D-03-0.169D-03 0.181D-02 0.294D-02 0.145D-01
 Coeff:     -0.109D-01-0.223D-01-0.706D-02 0.511D-01 0.372D-01-0.137D+00
 Coeff:     -0.618D+00 0.357D-01 0.165D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.09D-04 DE=-7.13D-08 OVMax= 2.63D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.74D-07    CP:  1.08D+00  1.08D+00  9.44D-01  9.79D-01  1.09D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.36D+00  1.39D+00  1.52D+00  2.21D+00  2.40D+00
 E= -2900.78112164369     Delta-E=       -0.000000110658 Rises=F Damp=F
 DIIS: error= 5.18D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78112164369     IErMin=16 ErrMin= 5.18D-06
 ErrMax= 5.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-04 0.328D-03-0.276D-03-0.251D-02-0.277D-02-0.555D-03
 Coeff-Com:  0.166D-01 0.264D-01-0.372D-01-0.303D-01 0.768D-01 0.995D-01
 Coeff-Com: -0.325D+00-0.861D+00 0.194D+00 0.185D+01
 Coeff:     -0.151D-04 0.328D-03-0.276D-03-0.251D-02-0.277D-02-0.555D-03
 Coeff:      0.166D-01 0.264D-01-0.372D-01-0.303D-01 0.768D-01 0.995D-01
 Coeff:     -0.325D+00-0.861D+00 0.194D+00 0.185D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=1.61D-04 DE=-1.11D-07 OVMax= 4.12D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.99D-07    CP:  1.08D+00  1.08D+00  9.44D-01  9.79D-01  1.09D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.36D+00  1.49D+00  1.68D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00
 E= -2900.78112174422     Delta-E=       -0.000000100534 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.78112174422     IErMin=17 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 1.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-04 0.296D-03-0.499D-04-0.173D-02-0.268D-02-0.536D-02
 Coeff-Com:  0.939D-02 0.197D-01-0.108D-01-0.354D-01 0.157D-01 0.120D+00
 Coeff-Com:  0.205D+00-0.313D+00-0.757D+00 0.583D+00 0.117D+01
 Coeff:     -0.167D-04 0.296D-03-0.499D-04-0.173D-02-0.268D-02-0.536D-02
 Coeff:      0.939D-02 0.197D-01-0.108D-01-0.354D-01 0.157D-01 0.120D+00
 Coeff:      0.205D+00-0.313D+00-0.757D+00 0.583D+00 0.117D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.70D-07 MaxDP=9.33D-05 DE=-1.01D-07 OVMax= 2.39D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.26D-07    CP:  1.08D+00  1.08D+00  9.44D-01  9.80D-01  1.09D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.36D+00  1.53D+00  1.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00
 E= -2900.78112176911     Delta-E=       -0.000000024883 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.78112176911     IErMin=18 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 5.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-05 0.266D-04 0.326D-04 0.944D-04-0.999D-03 0.823D-03
 Coeff-Com: -0.413D-02 0.294D-02 0.454D-02-0.542D-02-0.160D-01 0.129D-01
 Coeff-Com:  0.149D+00 0.180D+00-0.205D+00-0.426D+00 0.123D+00 0.118D+01
 Coeff:     -0.240D-05 0.266D-04 0.326D-04 0.944D-04-0.999D-03 0.823D-03
 Coeff:     -0.413D-02 0.294D-02 0.454D-02-0.542D-02-0.160D-01 0.129D-01
 Coeff:      0.149D+00 0.180D+00-0.205D+00-0.426D+00 0.123D+00 0.118D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.14D-07 MaxDP=6.29D-05 DE=-2.49D-08 OVMax= 8.59D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  1.08D+00  1.08D+00  9.44D-01  9.80D-01  1.09D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.35D+00  1.55D+00  1.71D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.62D+00
 E= -2900.78112177246     Delta-E=       -0.000000003352 Rises=F Damp=F
 DIIS: error= 4.13D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.78112177246     IErMin=19 ErrMin= 4.13D-07
 ErrMax= 4.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 2.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.830D-06-0.252D-04 0.143D-04 0.242D-03 0.699D-04 0.905D-03
 Coeff-Com: -0.246D-02-0.115D-02 0.249D-02 0.323D-02-0.633D-02-0.170D-01
 Coeff-Com: -0.117D-01 0.745D-01 0.899D-01-0.147D+00-0.184D+00 0.175D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.830D-06-0.252D-04 0.143D-04 0.242D-03 0.699D-04 0.905D-03
 Coeff:     -0.246D-02-0.115D-02 0.249D-02 0.323D-02-0.633D-02-0.170D-01
 Coeff:     -0.117D-01 0.745D-01 0.899D-01-0.147D+00-0.184D+00 0.175D+00
 Coeff:      0.102D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=1.45D-05 DE=-3.35D-09 OVMax= 2.40D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.09D-08    CP:  1.08D+00  1.08D+00  9.44D-01  9.80D-01  1.09D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.35D+00  1.56D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00  1.80D+00  1.27D+00
 E= -2900.78112177279     Delta-E=       -0.000000000328 Rises=F Damp=F
 DIIS: error= 3.80D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78112177279     IErMin=20 ErrMin= 3.80D-07
 ErrMax= 3.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-11 BMatP= 2.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-06-0.105D-04 0.930D-06 0.540D-04 0.194D-03 0.151D-04
 Coeff-Com: -0.201D-04-0.803D-03 0.270D-03 0.169D-02-0.216D-04-0.777D-02
 Coeff-Com: -0.266D-01-0.427D-02 0.591D-01 0.202D-01-0.761D-01-0.122D+00
 Coeff-Com:  0.375D+00 0.780D+00
 Coeff:      0.536D-06-0.105D-04 0.930D-06 0.540D-04 0.194D-03 0.151D-04
 Coeff:     -0.201D-04-0.803D-03 0.270D-03 0.169D-02-0.216D-04-0.777D-02
 Coeff:     -0.266D-01-0.427D-02 0.591D-01 0.202D-01-0.761D-01-0.122D+00
 Coeff:      0.375D+00 0.780D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.27D-08 MaxDP=3.02D-06 DE=-3.28D-10 OVMax= 5.59D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.78112177290     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 3.50D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78112177290     IErMin=20 ErrMin= 3.50D-07
 ErrMax= 3.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 9.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-05-0.304D-05-0.479D-04 0.291D-04-0.214D-03 0.698D-03
 Coeff-Com: -0.125D-03-0.547D-03-0.526D-03 0.181D-02 0.473D-02 0.446D-02
 Coeff-Com: -0.198D-01-0.267D-01 0.343D-01 0.588D-01-0.260D-01-0.340D+00
 Coeff-Com: -0.710D-01 0.138D+01
 Coeff:      0.290D-05-0.304D-05-0.479D-04 0.291D-04-0.214D-03 0.698D-03
 Coeff:     -0.125D-03-0.547D-03-0.526D-03 0.181D-02 0.473D-02 0.446D-02
 Coeff:     -0.198D-01-0.267D-01 0.343D-01 0.588D-01-0.260D-01-0.340D+00
 Coeff:     -0.710D-01 0.138D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.49D-08 MaxDP=4.70D-06 DE=-1.12D-10 OVMax= 1.00D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.36D-08    CP:  1.00D+00
 E= -2900.78112177300     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 2.94D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78112177300     IErMin=20 ErrMin= 2.94D-07
 ErrMax= 2.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 4.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-05 0.761D-05-0.153D-03 0.273D-03-0.448D-03 0.394D-03
 Coeff-Com:  0.281D-04-0.911D-03-0.498D-03 0.569D-02 0.231D-01 0.119D-01
 Coeff-Com: -0.425D-01-0.355D-01 0.492D-01 0.124D+00-0.290D+00-0.745D+00
 Coeff-Com: -0.320D+00 0.222D+01
 Coeff:     -0.115D-05 0.761D-05-0.153D-03 0.273D-03-0.448D-03 0.394D-03
 Coeff:      0.281D-04-0.911D-03-0.498D-03 0.569D-02 0.231D-01 0.119D-01
 Coeff:     -0.425D-01-0.355D-01 0.492D-01 0.124D+00-0.290D+00-0.745D+00
 Coeff:     -0.320D+00 0.222D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.63D-08 MaxDP=5.89D-06 DE=-9.91D-11 OVMax= 2.18D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.54D-08    CP:  1.00D+00  2.61D+00
 E= -2900.78112177308     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78112177308     IErMin=20 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 3.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-04-0.782D-04 0.150D-03-0.459D-03 0.299D-03 0.347D-03
 Coeff-Com: -0.175D-03-0.141D-02-0.942D-03 0.471D-02 0.141D-01 0.649D-03
 Coeff-Com: -0.264D-01-0.170D-01 0.453D-01 0.118D+00-0.164D+00-0.912D+00
 Coeff-Com:  0.570D+00 0.137D+01
 Coeff:      0.166D-04-0.782D-04 0.150D-03-0.459D-03 0.299D-03 0.347D-03
 Coeff:     -0.175D-03-0.141D-02-0.942D-03 0.471D-02 0.141D-01 0.649D-03
 Coeff:     -0.264D-01-0.170D-01 0.453D-01 0.118D+00-0.164D+00-0.912D+00
 Coeff:      0.570D+00 0.137D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.05D-08 MaxDP=4.21D-06 DE=-8.28D-11 OVMax= 1.80D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.24D-08    CP:  1.00D+00  3.00D+00  1.62D+00
 E= -2900.78112177321     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 6.02D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78112177321     IErMin=20 ErrMin= 6.02D-08
 ErrMax= 6.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 1.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.309D-04-0.553D-04 0.384D-04-0.922D-04 0.136D-03 0.285D-03
 Coeff-Com: -0.423D-03-0.235D-02-0.581D-02 0.153D-02 0.135D-01 0.179D-02
 Coeff-Com: -0.211D-01-0.219D-01 0.144D+00 0.184D+00-0.249D+00-0.564D+00
 Coeff-Com:  0.563D+00 0.956D+00
 Coeff:      0.309D-04-0.553D-04 0.384D-04-0.922D-04 0.136D-03 0.285D-03
 Coeff:     -0.423D-03-0.235D-02-0.581D-02 0.153D-02 0.135D-01 0.179D-02
 Coeff:     -0.211D-01-0.219D-01 0.144D+00 0.184D+00-0.249D+00-0.564D+00
 Coeff:      0.563D+00 0.956D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=3.08D-06 DE=-1.30D-10 OVMax= 7.95D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.23D-09    CP:  1.00D+00  3.00D+00  1.96D+00  1.54D+00
 E= -2900.78112177309     Delta-E=        0.000000000125 Rises=F Damp=F
 DIIS: error= 1.52D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.78112177321     IErMin=20 ErrMin= 1.52D-08
 ErrMax= 1.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-13 BMatP= 4.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04 0.265D-04-0.144D-04-0.281D-04 0.428D-04 0.112D-03
 Coeff-Com: -0.792D-04-0.721D-03-0.913D-04 0.149D-02-0.103D-02-0.215D-03
 Coeff-Com:  0.235D-02-0.540D-02 0.131D-01 0.975D-01-0.801D-01-0.196D+00
 Coeff-Com:  0.839D-01 0.108D+01
 Coeff:     -0.123D-04 0.265D-04-0.144D-04-0.281D-04 0.428D-04 0.112D-03
 Coeff:     -0.792D-04-0.721D-03-0.913D-04 0.149D-02-0.103D-02-0.215D-03
 Coeff:      0.235D-02-0.540D-02 0.131D-01 0.975D-01-0.801D-01-0.196D+00
 Coeff:      0.839D-01 0.108D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.24D-09 MaxDP=1.72D-06 DE= 1.25D-10 OVMax= 2.05D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.44D-09    CP:  1.00D+00  3.00D+00  2.06D+00  1.66D+00  1.12D+00
 E= -2900.78112177320     Delta-E=       -0.000000000114 Rises=F Damp=F
 DIIS: error= 1.13D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.78112177321     IErMin=20 ErrMin= 1.13D-08
 ErrMax= 1.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 5.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.432D-04-0.684D-05-0.776D-04-0.336D-04 0.249D-03 0.476D-03
 Coeff-Com:  0.176D-03-0.184D-02-0.156D-02 0.274D-02 0.403D-02-0.291D-02
 Coeff-Com: -0.310D-01-0.839D-02 0.122D+00 0.287D-01-0.206D+00-0.159D+00
 Coeff-Com:  0.373D+00 0.880D+00
 Coeff:      0.432D-04-0.684D-05-0.776D-04-0.336D-04 0.249D-03 0.476D-03
 Coeff:      0.176D-03-0.184D-02-0.156D-02 0.274D-02 0.403D-02-0.291D-02
 Coeff:     -0.310D-01-0.839D-02 0.122D+00 0.287D-01-0.206D+00-0.159D+00
 Coeff:      0.373D+00 0.880D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.60D-09 MaxDP=8.52D-07 DE=-1.14D-10 OVMax= 5.83D-07

 Error on total polarization charges =  0.01378
 SCF Done:  E(UBHandHLYP) =  -2900.78112177     A.U. after   26 cycles
            NFock= 26  Conv=0.36D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896619863610D+03 PE=-1.078076055024D+04 EE= 3.030111930782D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Tue Jun  1 14:49:32 2021, MaxMem=  4294967296 cpu:      8558.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.72999726D+02


 **** Warning!!: The largest beta MO coefficient is  0.75659150D+02

 Leave Link  801 at Tue Jun  1 14:49:33 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 14:49:34 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 14:49:34 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 14:58:56 2021, MaxMem=  4294967296 cpu:      8970.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.28D+02 2.95D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.38D+01 4.02D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.99D-01 1.37D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.47D-03 6.23D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 4.25D-05 7.65D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.89D-07 5.11D-05.
     93 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 3.57D-09 3.50D-06.
     43 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 3.57D-11 3.89D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.96D-13 3.12D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 5.15D-15 3.85D-09.
      1 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 1.90D-16 1.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   755 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.58 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 15:49:06 2021, MaxMem=  4294967296 cpu:     47941.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Tue Jun  1 15:49:23 2021, MaxMem=  4294967296 cpu:       265.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 15:49:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 15:56:25 2021, MaxMem=  4294967296 cpu:      6723.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.82936205D-01-3.33229432D+00-3.33898965D-01
 Polarizability= 1.93007311D+02-2.97461914D+00 1.77678919D+02
                -4.12887828D+00 6.55330184D+00 1.59045570D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000688971   -0.000444316    0.000250386
      2        6          -0.000218560    0.003497880    0.000646905
      3        6          -0.000401828    0.000977796    0.000797193
      4        1          -0.000031902    0.000030858    0.000084762
      5        1           0.000236832   -0.000585807   -0.000272645
      6        1          -0.000103178   -0.000297240   -0.000072003
      7        7           0.001459117   -0.000554180   -0.007402728
      8        1           0.000625512    0.000279479   -0.000986689
      9        1          -0.001107757    0.002281701    0.008900969
     10        1           0.001082631   -0.002544855    0.000588510
     11        8          -0.000085740    0.000441763    0.000347835
     12        1          -0.000102027   -0.000175719   -0.000082200
     13        8          -0.001687965   -0.001015247    0.000051269
     14        1          -0.000112960   -0.000086589   -0.000013980
     15        6           0.000367208   -0.000058784   -0.000090763
     16        8           0.001665971   -0.003093825   -0.006020680
     17        1           0.000508637   -0.000100463    0.000001336
     18        1           0.000067245    0.000149350    0.000085472
     19        1           0.000098803   -0.000095784   -0.000048004
     20        6          -0.000914272    0.002076620    0.003288040
     21        1          -0.000840536    0.000126039   -0.000689376
     22        7           0.000398974    0.000610374    0.000902082
     23        6          -0.000564474   -0.000572538    0.001212044
     24        1           0.000485239   -0.000277611    0.000295093
     25        8           0.000566274    0.000440095   -0.001204312
     26        1          -0.000076865    0.000330046   -0.000286503
     27        8           0.000246951    0.000647206   -0.001056195
     28        8           0.000316000   -0.000036303    0.000466704
     29       29          -0.000042688   -0.000008357    0.001023039
     30       17           0.000046767   -0.000315314   -0.000510952
     31        1          -0.001949084   -0.000833395    0.000595530
     32        1          -0.000517035   -0.000490499   -0.000484362
     33        1          -0.000043317   -0.000229913   -0.000100296
     34        1          -0.000060944   -0.000072470   -0.000215483
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008900969 RMS     0.001577003
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 15:56:26 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.013453978 RMS     0.003366984
 Search for a local minimum.
 Step number   6 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33670D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.36D-04 DEPred=-5.31D-03 R=-1.01D-01
 Trust test=-1.01D-01 RLast= 1.05D+00 DXMaxT set to 7.14D-01
 ITU= -1  0  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.45021.
 Iteration  1 RMS(Cart)=  0.19628020 RMS(Int)=  0.01100722
 Iteration  2 RMS(Cart)=  0.03731911 RMS(Int)=  0.00047878
 Iteration  3 RMS(Cart)=  0.00132432 RMS(Int)=  0.00004393
 Iteration  4 RMS(Cart)=  0.00000143 RMS(Int)=  0.00004392
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004392
 ITry= 1 IFail=0 DXMaxC= 1.42D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85813   0.00002  -0.00025   0.00000  -0.00025   2.85788
    R2        2.47065   0.00038  -0.00054   0.00000  -0.00054   2.47011
    R3        2.28142  -0.00126   0.00035   0.00000   0.00035   2.28177
    R4        2.87176   0.00025   0.00062   0.00000   0.00062   2.87239
    R5        2.77997   0.00128  -0.00013   0.00000  -0.00013   2.77984
    R6        2.05661  -0.00049  -0.00110   0.00000  -0.00110   2.05551
    R7        2.04841  -0.00006  -0.00025   0.00000  -0.00025   2.04816
    R8        2.05094  -0.00043   0.00019   0.00000   0.00019   2.05113
    R9        2.04510   0.00004  -0.00007   0.00000  -0.00007   2.04503
   R10        1.92282  -0.00091  -0.00620   0.00000  -0.00620   1.91662
   R11        1.90569   0.00023   0.00001   0.00000   0.00001   1.90569
   R12        3.81033  -0.00002   0.00309   0.00000   0.00309   3.81341
   R13        1.81453  -0.00010   0.00001   0.00000   0.00001   1.81454
   R14        2.04699   0.00003   0.00004   0.00000   0.00004   2.04703
   R15        2.05017  -0.00003  -0.00039   0.00000  -0.00039   2.04978
   R16        2.04543  -0.00003   0.00024   0.00000   0.00024   2.04568
   R17        2.88730  -0.00003  -0.00074   0.00000  -0.00074   2.88656
   R18        2.29511   0.00181   0.00261   0.00000   0.00261   2.29772
   R19        3.88645   0.00071   0.04171   0.00000   0.04171   3.92815
   R20        1.90779   0.00019  -0.00003   0.00000  -0.00003   1.90776
   R21        2.84030  -0.00098   0.00087   0.00000   0.00087   2.84117
   R22        2.45679   0.00051  -0.00299   0.00000  -0.00299   2.45381
   R23        1.92328   0.00000   0.00043   0.00000   0.00043   1.92371
   R24        3.64270   0.00012  -0.01191   0.00000  -0.01186   3.63084
   R25        4.17035   0.00011  -0.00360   0.00000  -0.00368   4.16667
   R26        2.77345  -0.00341   0.00746   0.00000   0.00746   2.78091
   R27        3.81321  -0.00014  -0.00251   0.00000  -0.00251   3.81070
   R28        2.04837   0.00002   0.00025   0.00000   0.00025   2.04862
   R29        1.81525  -0.00045   0.00042   0.00000   0.00042   1.81568
   R30        1.80630   0.00092  -0.00113   0.00000  -0.00113   1.80517
   R31        1.80001  -0.00051  -0.00021   0.00000  -0.00021   1.79980
   R32        1.81086   0.00015   0.00007   0.00000   0.00014   1.81100
   R33        1.79999   0.00005   0.00002   0.00000   0.00002   1.80001
   R34        4.37975   0.00042  -0.00852   0.00000  -0.00852   4.37123
    A1        1.98732  -0.00006  -0.00097   0.00000  -0.00096   1.98636
    A2        2.14751   0.00003   0.00010   0.00000   0.00011   2.14762
    A3        2.14720   0.00000   0.00109   0.00000   0.00110   2.14830
    A4        1.99395  -0.00049  -0.00527   0.00000  -0.00527   1.98868
    A5        1.89934   0.00171  -0.00372   0.00000  -0.00371   1.89563
    A6        1.80965  -0.00069   0.00681   0.00000   0.00680   1.81645
    A7        1.96953  -0.00052   0.00139   0.00000   0.00141   1.97094
    A8        1.90479   0.00065   0.00269   0.00000   0.00268   1.90747
    A9        1.87649  -0.00070  -0.00126   0.00000  -0.00126   1.87522
   A10        1.90517   0.00018   0.00161   0.00000   0.00161   1.90677
   A11        1.93842  -0.00062  -0.00118   0.00000  -0.00118   1.93724
   A12        1.93265  -0.00013  -0.00082   0.00000  -0.00082   1.93183
   A13        1.89628   0.00014   0.00012   0.00000   0.00012   1.89641
   A14        1.89394  -0.00003   0.00017   0.00000   0.00017   1.89411
   A15        1.89650   0.00049   0.00013   0.00000   0.00013   1.89664
   A16        1.96112  -0.00608  -0.01363   0.00000  -0.01346   1.94766
   A17        1.88636  -0.00118   0.01102   0.00000   0.01104   1.89740
   A18        1.98196   0.00463  -0.00604   0.00000  -0.00584   1.97613
   A19        1.82782   0.00432   0.00206   0.00000   0.00195   1.82977
   A20        1.91669  -0.00061  -0.01019   0.00000  -0.00994   1.90675
   A21        1.88137  -0.00091   0.01842   0.00000   0.01846   1.89983
   A22        1.92045  -0.00003   0.00115   0.00000   0.00115   1.92160
   A23        1.89991  -0.00002   0.00041   0.00000   0.00041   1.90031
   A24        1.89508   0.00001  -0.00048   0.00000  -0.00047   1.89460
   A25        1.90666  -0.00001  -0.00065   0.00000  -0.00065   1.90601
   A26        1.90303  -0.00003   0.00059   0.00000   0.00059   1.90362
   A27        1.93201   0.00009   0.00091   0.00000   0.00091   1.93292
   A28        1.92658  -0.00004  -0.00080   0.00000  -0.00080   1.92578
   A29        2.33277   0.00951  -0.00959   0.00000  -0.00959   2.32318
   A30        2.14283  -0.01345  -0.00332   0.00000  -0.00331   2.13952
   A31        2.14897   0.00769  -0.00061   0.00000  -0.00060   2.14837
   A32        1.98969   0.00592   0.00433   0.00000   0.00434   1.99403
   A33        2.83404   0.00070  -0.02721   0.00000  -0.02721   2.80683
   A34        2.40600   0.00063  -0.02681   0.00000  -0.02674   2.37926
   A35        1.85247  -0.00265  -0.00112   0.00000  -0.00111   1.85136
   A36        1.92572  -0.00072  -0.00132   0.00000  -0.00132   1.92440
   A37        1.83829   0.00525   0.00676   0.00000   0.00678   1.84507
   A38        1.92397   0.00894   0.00761   0.00000   0.00761   1.93157
   A39        1.92180   0.00266   0.00270   0.00000   0.00268   1.92448
   A40        1.99467  -0.01309  -0.01395   0.00000  -0.01395   1.98072
   A41        1.90219   0.00801   0.00367   0.00000   0.00366   1.90585
   A42        1.93515   0.00391   0.00257   0.00000   0.00257   1.93772
   A43        1.90949  -0.00314   0.00018   0.00000   0.00018   1.90967
   A44        1.88455  -0.01333  -0.00475   0.00000  -0.00474   1.87981
   A45        1.89104   0.00111  -0.00081   0.00000  -0.00080   1.89025
   A46        1.94038   0.00344  -0.00091   0.00000  -0.00090   1.93948
   A47        1.93966   0.00075  -0.00028   0.00000  -0.00028   1.93939
   A48        1.85632   0.00126  -0.00465   0.00000  -0.00465   1.85168
   A49        2.26441  -0.00002   0.00324   0.00000   0.00328   2.26770
   A50        1.85978  -0.00006   0.00067   0.00000   0.00052   1.86030
   A51        1.58867   0.00669   0.02088   0.00000   0.02088   1.60955
   A52        1.63659   0.00382   0.01122   0.00000   0.01122   1.64781
   A53        2.39198  -0.00073   0.06023   0.00000   0.06023   2.45221
   A54        3.22526   0.01052   0.03210   0.00000   0.03210   3.25736
   A55        2.99850   0.00398   0.03728   0.00000   0.03728   3.03577
    D1        0.65344  -0.00028   0.03660   0.00000   0.03661   0.69006
    D2        2.87199   0.00004   0.03148   0.00000   0.03146   2.90346
    D3       -1.41766  -0.00037   0.03174   0.00000   0.03174  -1.38592
    D4       -2.53836  -0.00099   0.04235   0.00000   0.04236  -2.49600
    D5       -0.31981  -0.00066   0.03723   0.00000   0.03721  -0.28260
    D6        1.67372  -0.00107   0.03749   0.00000   0.03749   1.71121
    D7        3.08286  -0.00052   0.00260   0.00000   0.00259   3.08545
    D8       -0.00853   0.00018  -0.00313   0.00000  -0.00312  -0.01165
    D9       -3.10375   0.00072  -0.00287   0.00000  -0.00287  -3.10663
   D10        1.08901   0.00083  -0.00333   0.00000  -0.00333   1.08568
   D11       -1.01978   0.00071  -0.00216   0.00000  -0.00216  -1.02193
   D12        0.99757  -0.00078   0.00538   0.00000   0.00538   1.00295
   D13       -1.09285  -0.00067   0.00493   0.00000   0.00492  -1.08793
   D14        3.08155  -0.00079   0.00610   0.00000   0.00610   3.08764
   D15       -1.08744   0.00000   0.00423   0.00000   0.00424  -1.08321
   D16        3.10532   0.00010   0.00378   0.00000   0.00378   3.10910
   D17        0.99653  -0.00001   0.00495   0.00000   0.00495   1.00148
   D18       -1.70444   0.00000   0.05042   0.00000   0.05050  -1.65394
   D19        2.57067  -0.00117   0.04901   0.00000   0.04898   2.61965
   D20        0.48427  -0.00210   0.02176   0.00000   0.02171   0.50599
   D21        0.52797   0.00032   0.04157   0.00000   0.04165   0.56962
   D22       -1.48010  -0.00085   0.04016   0.00000   0.04013  -1.43997
   D23        2.71668  -0.00178   0.01291   0.00000   0.01287   2.72955
   D24        2.62927   0.00033   0.04493   0.00000   0.04501   2.67428
   D25        0.62120  -0.00084   0.04352   0.00000   0.04349   0.66469
   D26       -1.46520  -0.00176   0.01627   0.00000   0.01623  -1.44898
   D27        1.53145  -0.00298  -0.08125   0.00000  -0.08123   1.45022
   D28       -2.53951  -0.00803  -0.11120   0.00000  -0.11128  -2.65079
   D29       -0.55779  -0.00374  -0.10434   0.00000  -0.10428  -0.66207
   D30       -3.08519  -0.00449   0.00392   0.00000   0.00391  -3.08128
   D31        1.12592   0.00453   0.00589   0.00000   0.00590   1.13182
   D32       -1.02036  -0.00028   0.00520   0.00000   0.00520  -1.01516
   D33        1.10611  -0.00452   0.00326   0.00000   0.00326   1.10936
   D34       -0.96596   0.00450   0.00524   0.00000   0.00524  -0.96072
   D35       -3.11225  -0.00030   0.00455   0.00000   0.00454  -3.10771
   D36       -1.00259  -0.00451   0.00245   0.00000   0.00244  -1.00014
   D37       -3.07466   0.00451   0.00443   0.00000   0.00443  -3.07023
   D38        1.06224  -0.00030   0.00373   0.00000   0.00373   1.06597
   D39       -2.78837   0.00257   0.26091   0.00000   0.26092  -2.52745
   D40        0.41952  -0.00074   0.25167   0.00000   0.25166   0.67118
   D41        2.98946  -0.00192  -0.12083   0.00000  -0.12083   2.86863
   D42       -1.83202  -0.00308   0.00405   0.00000   0.00405  -1.82797
   D43        0.27145  -0.00160   0.00645   0.00000   0.00645   0.27790
   D44        2.37479  -0.00451   0.00221   0.00000   0.00220   2.37699
   D45        1.24880   0.00010   0.01241   0.00000   0.01241   1.26121
   D46       -2.93092   0.00158   0.01481   0.00000   0.01482  -2.91610
   D47       -0.82758  -0.00134   0.01057   0.00000   0.01057  -0.81701
   D48        0.00382   0.00130   0.00390   0.00000   0.00389   0.00771
   D49       -3.07676  -0.00106  -0.00443   0.00000  -0.00442  -3.08118
   D50       -1.78583  -0.00126   0.00656   0.00000   0.00663  -1.77919
   D51        2.41191  -0.00368   0.00466   0.00000   0.00474   2.41664
   D52        0.19537   0.00473   0.01516   0.00000   0.01525   0.21062
   D53       -1.49470  -0.00110  -0.00371   0.00000  -0.00379  -1.49850
   D54        2.70303  -0.00352  -0.00561   0.00000  -0.00569   2.69734
   D55        0.48650   0.00489   0.00489   0.00000   0.00482   0.49132
   D56        2.46993  -0.00025   0.00268   0.00000   0.00282   2.47275
   D57       -2.53546  -0.00215  -0.02430   0.00000  -0.02431  -2.55977
   D58        1.66502  -0.00596  -0.02732   0.00000  -0.02734   1.63769
   D59       -0.40713  -0.00107  -0.02292   0.00000  -0.02293  -0.43006
   D60       -0.49504  -0.00044  -0.02186   0.00000  -0.02187  -0.51691
   D61       -2.57774  -0.00425  -0.02489   0.00000  -0.02490  -2.60264
   D62        1.63329   0.00064  -0.02048   0.00000  -0.02049   1.61280
   D63        1.68028   0.00034  -0.02286   0.00000  -0.02284   1.65744
   D64       -0.40242  -0.00347  -0.02588   0.00000  -0.02587  -0.42829
   D65       -2.47458   0.00143  -0.02148   0.00000  -0.02146  -2.49603
   D66        1.24237  -0.00441  -0.03022   0.00000  -0.03025   1.21212
   D67       -0.74790  -0.00530  -0.03379   0.00000  -0.03379  -0.78168
   D68       -2.92436  -0.00944  -0.03551   0.00000  -0.03549  -2.95986
   D69        2.65020   0.00006   0.06452   0.00000   0.06452   2.71472
   D70        2.32869  -0.00007   0.00602   0.00000   0.00592   2.33461
         Item               Value     Threshold  Converged?
 Maximum Force            0.013454     0.000450     NO 
 RMS     Force            0.003367     0.000300     NO 
 Maximum Displacement     1.418774     0.001800     NO 
 RMS     Displacement     0.222756     0.001200     NO 
 Predicted change in Energy=-2.361867D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 15:56:26 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.946814    0.259194    1.389966
      2          6           0       -2.641043    0.533240    0.074646
      3          6           0       -3.618075    1.696611    0.123466
      4          1           0       -4.095797    1.802863   -0.843589
      5          1           0       -3.106967    2.623962    0.362010
      6          1           0       -4.383835    1.521718    0.867876
      7          7           0       -1.619305    0.686558   -0.972481
      8          1           0       -3.185784   -0.385004   -0.133300
      9          1           0       -1.378295    1.660782   -1.119009
     10          1           0       -2.008563    0.381798   -1.851439
     11          8           0       -2.724537    0.383765    2.433137
     12          1           0       -2.245342    0.150152    3.231768
     13          8           0       -0.793353   -0.089764    1.465598
     14          1           0        3.183281   -1.709316    2.023274
     15          6           0        2.782485   -0.708393    1.918735
     16          8           0        1.215992    1.389863   -0.107244
     17          1           0        2.267068   -1.305159   -1.271478
     18          1           0        1.770427   -0.693058    2.308698
     19          1           0        3.395161   -0.029764    2.498349
     20          6           0        2.323454    1.107903    0.308020
     21          1           0        1.821210   -2.090331    0.073629
     22          7           0        1.895610   -1.164643   -0.343334
     23          6           0        2.800159   -0.311526    0.443796
     24          1           0        2.800589    2.882382    0.671145
     25          8           0        3.170599    1.997542    0.728717
     26          1           0        3.815420   -0.367138    0.067781
     27          8           0       -0.277231    3.192707   -1.785912
     28          8           0        1.067352   -3.741039    0.704880
     29         29           0        0.062145   -0.366557   -0.603857
     30         17           0       -0.853959   -2.304934   -1.472271
     31          1           0        0.490390    2.952139   -1.270748
     32          1           0       -0.291952    4.144729   -1.808954
     33          1           0        0.332985   -3.717155    0.089614
     34          1           0        1.419623   -4.625479    0.673635
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512324   0.000000
     3  C    2.542303   1.520003   0.000000
     4  H    3.462630   2.138085   1.083837   0.000000
     5  H    2.827504   2.161200   1.085410   1.762230   0.000000
     6  H    2.793853   2.154907   1.082183   1.758158   1.761032
     7  N    2.423026   1.471030   2.493269   2.719515   2.783440
     8  H    2.066489   1.087730   2.141478   2.473742   3.050479
     9  H    2.929610   2.071399   2.561570   2.735116   2.471728
    10  H    3.244311   2.032921   2.866970   2.718774   3.336637
    11  O    1.307126   2.364698   2.802955   3.825065   3.074786
    12  H    1.869022   3.204802   3.733293   4.771181   3.885570
    13  O    1.207462   2.395170   3.601598   4.452024   3.732965
    14  H    5.531183   6.538269   7.840157   8.575505   7.816926
    15  C    4.856140   5.861482   7.069244   7.826085   6.943604
    16  O    3.677416   3.955200   4.849281   5.378464   4.520086
    17  H    5.223723   5.411221   6.752141   7.094289   6.854672
    18  H    3.945723   5.094690   6.286630   7.111900   6.211376
    19  H    5.463396   6.528941   7.603020   8.404851   7.340564
    20  C    4.486212   5.003092   5.973476   6.558655   5.638336
    21  H    4.631524   5.176372   6.627914   7.142074   6.826028
    22  N    4.449254   4.861968   6.229398   6.704723   6.314810
    23  C    4.873880   5.518748   6.732678   7.326814   6.596811
    24  H    5.471348   5.956982   6.550210   7.142823   5.921281
    25  O    5.444908   6.028862   6.822242   7.437107   6.319392
    26  H    5.945065   6.518944   7.714856   8.253899   7.546701
    27  O    4.634566   4.015227   4.128591   4.171461   3.597839
    28  O    5.055334   5.693755   7.201341   7.732445   7.619432
    29  Cu   2.898760   2.928690   4.281318   4.695991   4.463113
    30  Cl   3.995182   3.693488   5.118504   5.270555   5.721420
    31  H    4.502367   4.179357   4.516599   4.747252   3.964161
    32  H    5.298022   4.702024   4.559674   4.570066   3.866539
    33  H    4.764425   5.187574   6.702305   7.138318   7.219227
    34  H    5.975454   6.592433   8.102463   8.604964   8.552282
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.424475   0.000000
     8  H    2.464400   2.075169   0.000000
     9  H    3.605595   1.014233   2.902392   0.000000
    10  H    3.786292   1.008449   2.219423   1.602963   0.000000
    11  O    2.549166   3.593251   2.718521   4.007603   4.343987
    12  H    3.470206   4.284316   3.534757   4.686473   5.093989
    13  O    3.980666   2.688699   2.892641   3.175967   3.563965
    14  H    8.308776   6.146511   6.853437   6.483786   6.807452
    15  C    7.578512   5.448007   6.319467   5.670359   6.193293
    16  O    5.685622   3.046667   4.746205   2.797748   3.802126
    17  H    7.536748   4.377240   5.645859   4.701992   4.632839
    18  H    6.697473   4.915258   5.533740   5.215764   5.722134
    19  H    8.098043   6.140411   7.096521   6.223271   6.949120
    20  C    6.743323   4.166841   5.724966   4.005626   4.894575
    21  H    7.223594   4.543413   5.293481   5.072482   4.948179
    22  N    6.936497   4.022114   5.145145   4.393536   4.461887
    23  C    7.426331   4.746964   6.014146   4.877688   5.373324
    24  H    7.314783   5.201789   6.867285   4.707444   5.978653
    25  O    7.570683   5.249374   6.842748   4.921376   6.007624
    26  H    8.451964   5.632819   7.004113   5.700492   6.177628
    27  O    5.167106   2.956960   4.898043   2.000974   3.301971
    28  O    7.578826   5.443830   5.482215   6.203824   5.744024
    29  Cu   5.049585   2.017972   3.281891   2.539755   2.530677
    30  Cl   5.707852   3.128030   3.303994   4.015797   2.948798
    31  H    5.511613   3.110085   5.093580   2.276535   3.631613
    32  H    5.548793   3.797433   5.630325   2.797527   4.136206
    33  H    7.092240   4.932765   4.851253   5.771608   5.104111
    34  H    8.456115   6.337391   6.312095   7.110485   6.572768
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960216   0.000000
    13  O    2.211297   2.298954   0.000000
    14  H    6.281027   5.864131   4.329846   0.000000
    15  C    5.637793   5.266897   3.657137   1.083241   0.000000
    16  O    4.795158   4.966560   2.949677   4.244319   3.310766
    17  H    6.441488   6.539037   4.281933   3.443571   3.286221
    18  H    4.623823   4.205884   2.765456   1.763634   1.084697
    19  H    6.134000   5.690829   4.314374   1.758261   1.082525
    20  C    5.524736   5.508129   3.533961   3.408536   2.470636
    21  H    5.687904   5.615198   3.574323   2.408636   2.497643
    22  N    5.608219   5.626502   3.414399   2.748745   2.472178
    23  C    5.912966   5.782993   3.742537   2.143677   1.527501
    24  H    6.314643   6.283573   4.730880   4.801916   3.801378
    25  O    6.345231   6.245841   4.540127   3.926428   2.981419
    26  H    6.994984   6.856474   4.824066   2.454586   2.146960
    27  O    5.628484   6.189322   4.649012   7.107381   6.189091
    28  O    5.863387   5.700918   4.168060   3.216087   3.689453
    29  Cu   4.189501   4.505941   2.256355   4.294917   3.725664
    30  Cl   5.097095   5.485561   3.679908   5.373351   5.222221
    31  H    5.536340   5.967244   4.288211   6.311213   5.368985
    32  H    6.169089   6.721700   5.376339   7.812366   6.848403
    33  H    5.626552   5.610434   4.039794   3.986809   4.289333
    34  H    6.735164   6.540846   5.108540   3.665518   4.330269
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.118228   0.000000
    18  H    3.237705   3.665922   0.000000
    19  H    3.681472   4.136523   1.765131   0.000000
    20  C    1.215902   2.884591   2.748092   2.690795   0.000000
    21  H    3.537054   1.620061   2.636377   3.550004   3.245904
    22  N    2.653887   1.009543   2.696541   3.407604   2.402452
    23  C    2.389132   2.052720   2.164203   2.157453   1.503483
    24  H    2.311807   4.646927   4.065291   3.488952   1.873044
    25  O    2.211016   3.965474   3.419964   2.700370   1.298498
    26  H    3.142405   2.251864   3.051217   2.489599   2.111734
    27  O    2.880605   5.193159   6.004823   6.498128   3.936308
    28  O    5.196902   3.358396   3.515214   4.733792   5.024692
    29  Cu   2.159397   2.487645   3.392316   4.565754   2.849399
    30  Cl   4.449665   3.283394   4.876604   6.244777   4.991277
    31  H    2.078689   4.613152   5.266725   5.615651   3.042013
    32  H    3.571974   6.044728   6.679270   7.040884   4.532576
    33  H    5.186529   3.378013   4.016931   5.364306   5.224065
    34  H    6.069232   3.940324   4.273222   5.324747   5.815690
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017984   0.000000
    23  C    2.063859   1.471594   0.000000
    24  H    5.103341   4.269258   3.201989   0.000000
    25  O    4.354388   3.574115   2.355886   0.960814   0.000000
    26  H    2.635584   2.119126   1.084082   3.457356   2.538571
    27  O    5.980956   5.078264   5.169291   3.950494   4.431626
    28  O    1.921358   2.902168   3.851278   6.846529   6.111917
    29  Cu   2.554348   2.016534   2.932119   4.436250   4.126403
    30  Cl   3.097158   3.183535   4.582310   6.697627   6.289095
    31  H    5.385623   4.447767   4.350425   3.018748   3.477447
    32  H    6.847302   5.926458   5.873180   4.160315   4.799942
    33  H    2.204909   3.023997   4.220272   7.069734   6.412353
    34  H    2.635954   3.638430   4.535295   7.633810   6.850793
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.732230   0.000000
    28  O    4.397838   7.489244   0.000000
    29  Cu   3.812895   3.765739   3.756376   0.000000
    30  Cl   5.284875   5.536700   3.239416   2.313157   0.000000
    31  H    4.885190   0.955253   7.002472   3.412019   5.429981
    32  H    6.383540   0.952414   8.387634   4.682878   6.482851
    33  H    4.832229   7.185830   0.958341   3.432312   2.417165
    34  H    4.923451   8.369750   0.952526   4.648994   3.893458
                   31         32         33         34
    31  H    0.000000
    32  H    1.524466   0.000000
    33  H    6.808439   8.111986   0.000000
    34  H    7.878096   9.274119   1.531964   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.10D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.830794    0.359597   -1.507706
      2          6           0       -2.678097    0.362378   -0.255032
      3          6           0       -3.990639   -0.391045   -0.396441
      4          1           0       -4.550040   -0.311002    0.528419
      5          1           0       -3.815442   -1.441432   -0.606459
      6          1           0       -4.587307    0.027358   -1.196470
      7          7           0       -1.858478   -0.120026    0.867216
      8          1           0       -2.885483    1.415426   -0.078287
      9          1           0       -1.982273   -1.115150    1.019109
     10          1           0       -2.185850    0.313588    1.716790
     11          8           0       -2.518916    0.496874   -2.610529
     12          1           0       -1.927251    0.538253   -3.365668
     13          8           0       -0.625736    0.286186   -1.487448
     14          1           0        3.696440    0.419393   -1.707956
     15          6           0        2.966766   -0.379041   -1.648874
     16          8           0        0.616165   -1.774666    0.218766
     17          1           0        2.440921    0.406105    1.498550
     18          1           0        2.046089   -0.048531   -2.117580
     19          1           0        3.349900   -1.236333   -2.187502
     20          6           0        1.781715   -1.899969   -0.104052
     21          1           0        2.401967    1.277275    0.133214
     22          7           0        2.117988    0.389367    0.542197
     23          6           0        2.729809   -0.735751   -0.182631
     24          1           0        1.641429   -3.734985   -0.452378
     25          8           0        2.298412   -3.034076   -0.468639
     26          1           0        3.668532   -1.029798    0.272969
     27          8           0       -1.536281   -2.923691    1.749975
     28          8           0        2.318882    3.077466   -0.533138
     29         29           0        0.107139    0.279812    0.646560
     30         17           0       -0.145843    2.428054    1.466165
     31          1           0       -0.694887   -2.971549    1.300228
     32          1           0       -1.881720   -3.811207    1.758918
     33          1           0        1.575780    3.318514    0.021941
     34          1           0        2.952161    3.785450   -0.462270
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4038424      0.3249820      0.2564398
 Leave Link  202 at Tue Jun  1 15:56:26 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1953.3959688263 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2620
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       6.18%
 GePol: Cavity surface area                          =    341.455 Ang**2
 GePol: Cavity volume                                =    359.102 Ang**3
 Leave Link  301 at Tue Jun  1 15:56:26 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.17D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   532   533   533   533   533 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 15:56:27 2021, MaxMem=  4294967296 cpu:        12.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 15:56:27 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993515    0.074469    0.006935    0.085635 Ang=  13.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997033   -0.055665   -0.000061   -0.053161 Ang=  -8.83 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.50D-01
 Max alpha theta= 10.619 degrees.
 Max  beta theta= 10.629 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Tue Jun  1 15:56:29 2021, MaxMem=  4294967296 cpu:        26.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20593200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2615.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.97D-15 for   2599    963.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2615.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.64D-13 for   2160   2156.
 E= -2900.78008968956    
 DIIS: error= 1.70D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.78008968956     IErMin= 1 ErrMin= 1.70D-03
 ErrMax= 1.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-03 BMatP= 9.68D-03
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   323.800 Goal=   None    Shift=    0.000
 Gap=   324.772 Goal=   None    Shift=    0.000
 GapD=  323.800 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.45D-03 MaxDP=3.11D-01              OVMax= 1.67D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.11D-03    CP:  1.05D+00
 E= -2900.78282732316     Delta-E=       -0.002737633605 Rises=F Damp=F
 DIIS: error= 8.83D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.78282732316     IErMin= 2 ErrMin= 8.83D-04
 ErrMax= 8.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-03 BMatP= 9.68D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.83D-03
 Coeff-Com:  0.245D+00 0.755D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.242D+00 0.758D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-04 MaxDP=3.03D-02 DE=-2.74D-03 OVMax= 5.33D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.43D-04    CP:  1.05D+00  1.01D+00
 E= -2900.78307888856     Delta-E=       -0.000251565399 Rises=F Damp=F
 DIIS: error= 5.62D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.78307888856     IErMin= 3 ErrMin= 5.62D-04
 ErrMax= 5.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-04 BMatP= 2.22D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.62D-03
 Coeff-Com: -0.314D-01 0.373D+00 0.658D+00
 Coeff-En:   0.000D+00 0.233D+00 0.767D+00
 Coeff:     -0.312D-01 0.372D+00 0.659D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.76D-05 MaxDP=8.18D-03 DE=-2.52D-04 OVMax= 2.97D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.71D-05    CP:  1.06D+00  1.04D+00  8.48D-01
 E= -2900.78321922146     Delta-E=       -0.000140332901 Rises=F Damp=F
 DIIS: error= 7.33D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78321922146     IErMin= 4 ErrMin= 7.33D-05
 ErrMax= 7.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 8.37D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-01 0.943D-01 0.207D+00 0.713D+00
 Coeff:     -0.152D-01 0.943D-01 0.207D+00 0.713D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=1.83D-03 DE=-1.40D-04 OVMax= 4.66D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.67D-06    CP:  1.06D+00  1.05D+00  8.29D-01  1.13D+00
 E= -2900.78322125967     Delta-E=       -0.000002038210 Rises=F Damp=F
 DIIS: error= 4.31D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78322125967     IErMin= 5 ErrMin= 4.31D-05
 ErrMax= 4.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-06 BMatP= 1.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-02-0.105D-01 0.543D-02 0.374D+00 0.634D+00
 Coeff:     -0.266D-02-0.105D-01 0.543D-02 0.374D+00 0.634D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.89D-06 MaxDP=1.56D-03 DE=-2.04D-06 OVMax= 2.38D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.70D-06    CP:  1.06D+00  1.05D+00  8.42D-01  1.19D+00  8.79D-01
 E= -2900.78322211990     Delta-E=       -0.000000860229 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78322211990     IErMin= 6 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 4.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.873D-03-0.136D-01-0.212D-01 0.152D-01 0.164D+00 0.854D+00
 Coeff:      0.873D-03-0.136D-01-0.212D-01 0.152D-01 0.164D+00 0.854D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=2.36D-04 DE=-8.60D-07 OVMax= 1.15D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  1.06D+00  1.05D+00  8.40D-01  1.21D+00  9.39D-01
                    CP:  9.81D-01
 E= -2900.78322221705     Delta-E=       -0.000000097148 Rises=F Damp=F
 DIIS: error= 8.40D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78322221705     IErMin= 7 ErrMin= 8.40D-06
 ErrMax= 8.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 1.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-03-0.426D-02-0.817D-02-0.217D-01 0.148D-01 0.315D+00
 Coeff-Com:  0.704D+00
 Coeff:      0.514D-03-0.426D-02-0.817D-02-0.217D-01 0.148D-01 0.315D+00
 Coeff:      0.704D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.77D-07 MaxDP=9.56D-05 DE=-9.71D-08 OVMax= 8.62D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.18D-07    CP:  1.06D+00  1.05D+00  8.40D-01  1.21D+00  9.51D-01
                    CP:  1.05D+00  1.00D+00
 E= -2900.78322226176     Delta-E=       -0.000000044713 Rises=F Damp=F
 DIIS: error= 7.58D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78322226176     IErMin= 8 ErrMin= 7.58D-06
 ErrMax= 7.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 5.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-03 0.312D-02 0.464D-02-0.540D-02-0.411D-01-0.199D+00
 Coeff-Com:  0.421D-01 0.120D+01
 Coeff:     -0.171D-03 0.312D-02 0.464D-02-0.540D-02-0.411D-01-0.199D+00
 Coeff:      0.421D-01 0.120D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.19D-07 MaxDP=6.65D-05 DE=-4.47D-08 OVMax= 1.40D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.22D-07    CP:  1.06D+00  1.05D+00  8.39D-01  1.21D+00  9.61D-01
                    CP:  1.09D+00  1.24D+00  1.76D+00
 E= -2900.78322232087     Delta-E=       -0.000000059111 Rises=F Damp=F
 DIIS: error= 6.48D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78322232087     IErMin= 9 ErrMin= 6.48D-06
 ErrMax= 6.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 2.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.497D-03 0.518D-02 0.910D-02 0.132D-01-0.371D-01-0.356D+00
 Coeff-Com: -0.503D+00 0.706D+00 0.116D+01
 Coeff:     -0.497D-03 0.518D-02 0.910D-02 0.132D-01-0.371D-01-0.356D+00
 Coeff:     -0.503D+00 0.706D+00 0.116D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.79D-07 MaxDP=6.19D-05 DE=-5.91D-08 OVMax= 2.03D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.52D-07    CP:  1.06D+00  1.05D+00  8.39D-01  1.21D+00  9.67D-01
                    CP:  1.13D+00  1.44D+00  3.00D+00  2.27D+00
 E= -2900.78322238891     Delta-E=       -0.000000068039 Rises=F Damp=F
 DIIS: error= 4.72D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78322238891     IErMin=10 ErrMin= 4.72D-06
 ErrMax= 4.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-03 0.550D-04 0.124D-02 0.171D-01 0.232D-01-0.157D-01
 Coeff-Com: -0.461D+00-0.108D+01 0.970D+00 0.154D+01
 Coeff:     -0.180D-03 0.550D-04 0.124D-02 0.171D-01 0.232D-01-0.157D-01
 Coeff:     -0.461D+00-0.108D+01 0.970D+00 0.154D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.14D-04 DE=-6.80D-08 OVMax= 3.73D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.06D+00  1.05D+00  8.39D-01  1.21D+00  9.69D-01
                    CP:  1.21D+00  1.81D+00  3.00D+00  3.00D+00  2.45D+00
 E= -2900.78322246032     Delta-E=       -0.000000071410 Rises=F Damp=F
 DIIS: error= 1.78D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78322246032     IErMin=11 ErrMin= 1.78D-06
 ErrMax= 1.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.970D-04-0.211D-02-0.302D-02 0.490D-02 0.291D-01 0.134D+00
 Coeff-Com: -0.771D-01-0.902D+00 0.696D-01 0.955D+00 0.791D+00
 Coeff:      0.970D-04-0.211D-02-0.302D-02 0.490D-02 0.291D-01 0.134D+00
 Coeff:     -0.771D-01-0.902D+00 0.696D-01 0.955D+00 0.791D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.36D-07 MaxDP=5.08D-05 DE=-7.14D-08 OVMax= 1.67D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.06D-07    CP:  1.06D+00  1.05D+00  8.39D-01  1.21D+00  9.76D-01
                    CP:  1.24D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.49D+00
 E= -2900.78322247041     Delta-E=       -0.000000010093 Rises=F Damp=F
 DIIS: error= 8.70D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78322247041     IErMin=12 ErrMin= 8.70D-07
 ErrMax= 8.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 4.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-04-0.423D-03-0.742D-03-0.904D-03 0.330D-02 0.280D-01
 Coeff-Com:  0.375D-01-0.375D-01-0.118D+00 0.670D-02 0.167D+00 0.914D+00
 Coeff:      0.383D-04-0.423D-03-0.742D-03-0.904D-03 0.330D-02 0.280D-01
 Coeff:      0.375D-01-0.375D-01-0.118D+00 0.670D-02 0.167D+00 0.914D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=2.05D-05 DE=-1.01D-08 OVMax= 2.53D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.36D-08    CP:  1.06D+00  1.05D+00  8.39D-01  1.21D+00  9.76D-01
                    CP:  1.25D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00  1.08D+00
 E= -2900.78322247103     Delta-E=       -0.000000000616 Rises=F Damp=F
 DIIS: error= 6.53D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78322247103     IErMin=13 ErrMin= 6.53D-07
 ErrMax= 6.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 3.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-05 0.258D-03 0.314D-03-0.134D-02-0.467D-02-0.162D-01
 Coeff-Com:  0.302D-01 0.169D+00-0.635D-01-0.195D+00-0.813D-01 0.387D+00
 Coeff-Com:  0.774D+00
 Coeff:     -0.367D-05 0.258D-03 0.314D-03-0.134D-02-0.467D-02-0.162D-01
 Coeff:      0.302D-01 0.169D+00-0.635D-01-0.195D+00-0.813D-01 0.387D+00
 Coeff:      0.774D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.02D-08 MaxDP=8.76D-06 DE=-6.16D-10 OVMax= 1.06D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.32D-08    CP:  1.06D+00  1.05D+00  8.39D-01  1.21D+00  9.76D-01
                    CP:  1.25D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.14D+00  1.31D+00
 E= -2900.78322247126     Delta-E=       -0.000000000235 Rises=F Damp=F
 DIIS: error= 5.73D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78322247126     IErMin=14 ErrMin= 5.73D-07
 ErrMax= 5.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 2.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-04 0.247D-03 0.393D-03-0.131D-04-0.276D-02-0.155D-01
 Coeff-Com: -0.692D-02 0.615D-01 0.327D-01-0.555D-01-0.971D-01-0.301D+00
 Coeff-Com:  0.218D+00 0.117D+01
 Coeff:     -0.166D-04 0.247D-03 0.393D-03-0.131D-04-0.276D-02-0.155D-01
 Coeff:     -0.692D-02 0.615D-01 0.327D-01-0.555D-01-0.971D-01-0.301D+00
 Coeff:      0.218D+00 0.117D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.93D-08 MaxDP=3.36D-06 DE=-2.35D-10 OVMax= 1.17D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.98D-08    CP:  1.06D+00  1.05D+00  8.39D-01  1.21D+00  9.75D-01
                    CP:  1.25D+00  1.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.17D+00  1.68D+00  1.67D+00
 E= -2900.78322247155     Delta-E=       -0.000000000285 Rises=F Damp=F
 DIIS: error= 4.65D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78322247155     IErMin=15 ErrMin= 4.65D-07
 ErrMax= 4.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-11 BMatP= 1.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-05-0.209D-03-0.253D-03 0.110D-02 0.374D-02 0.134D-01
 Coeff-Com: -0.264D-01-0.141D+00 0.502D-01 0.170D+00 0.605D-01-0.297D+00
 Coeff-Com: -0.686D+00 0.438D-01 0.181D+01
 Coeff:      0.180D-05-0.209D-03-0.253D-03 0.110D-02 0.374D-02 0.134D-01
 Coeff:     -0.264D-01-0.141D+00 0.502D-01 0.170D+00 0.605D-01-0.297D+00
 Coeff:     -0.686D+00 0.438D-01 0.181D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.20D-08 MaxDP=4.43D-06 DE=-2.85D-10 OVMax= 1.87D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  1.06D+00  1.05D+00  8.39D-01  1.21D+00  9.75D-01
                    CP:  1.25D+00  1.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.23D+00  2.11D+00  2.76D+00  2.34D+00
 E= -2900.78322247199     Delta-E=       -0.000000000440 Rises=F Damp=F
 DIIS: error= 3.13D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78322247199     IErMin=16 ErrMin= 3.13D-07
 ErrMax= 3.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 8.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-04-0.305D-03-0.451D-03 0.519D-03 0.405D-02 0.190D-01
 Coeff-Com: -0.478D-02-0.113D+00-0.221D-02 0.112D+00 0.110D+00 0.149D+00
 Coeff-Com: -0.465D+00-0.955D+00 0.678D+00 0.147D+01
 Coeff:      0.159D-04-0.305D-03-0.451D-03 0.519D-03 0.405D-02 0.190D-01
 Coeff:     -0.478D-02-0.113D+00-0.221D-02 0.112D+00 0.110D+00 0.149D+00
 Coeff:     -0.465D+00-0.955D+00 0.678D+00 0.147D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.80D-08 MaxDP=4.93D-06 DE=-4.40D-10 OVMax= 2.06D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.49D-08    CP:  1.06D+00  1.05D+00  8.39D-01  1.21D+00  9.74D-01
                    CP:  1.25D+00  1.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.28D+00  2.47D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00
 E= -2900.78322247218     Delta-E=       -0.000000000191 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.78322247218     IErMin=17 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 4.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.743D-06 0.615D-04 0.643D-04-0.424D-03-0.120D-02-0.439D-02
 Coeff-Com:  0.122D-01 0.539D-01-0.227D-01-0.719D-01-0.129D-01 0.182D+00
 Coeff-Com:  0.271D+00-0.207D+00-0.791D+00 0.272D+00 0.132D+01
 Coeff:      0.743D-06 0.615D-04 0.643D-04-0.424D-03-0.120D-02-0.439D-02
 Coeff:      0.122D-01 0.539D-01-0.227D-01-0.719D-01-0.129D-01 0.182D+00
 Coeff:      0.271D+00-0.207D+00-0.791D+00 0.272D+00 0.132D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.80D-08 MaxDP=2.96D-06 DE=-1.91D-10 OVMax= 1.21D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.06D+00  1.05D+00  8.39D-01  1.21D+00  9.74D-01
                    CP:  1.25D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00  1.31D+00  2.63D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.85D+00
 E= -2900.78322247224     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 3.00D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.78322247224     IErMin=18 ErrMin= 3.00D-08
 ErrMax= 3.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 1.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-05 0.702D-04 0.917D-04-0.268D-03-0.115D-02-0.460D-02
 Coeff-Com:  0.588D-02 0.396D-01-0.991D-02-0.446D-01-0.247D-01 0.436D-01
 Coeff-Com:  0.180D+00 0.738D-01-0.390D+00-0.154D+00 0.491D+00 0.795D+00
 Coeff:     -0.175D-05 0.702D-04 0.917D-04-0.268D-03-0.115D-02-0.460D-02
 Coeff:      0.588D-02 0.396D-01-0.991D-02-0.446D-01-0.247D-01 0.436D-01
 Coeff:      0.180D+00 0.738D-01-0.390D+00-0.154D+00 0.491D+00 0.795D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.00D-08 MaxDP=1.45D-06 DE=-5.55D-11 OVMax= 2.23D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.45D-09    CP:  1.06D+00  1.05D+00  8.39D-01  1.21D+00  9.74D-01
                    CP:  1.25D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00  1.32D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  2.78D+00  2.00D+00  1.15D+00
 E= -2900.78322247224     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 1.85D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.78322247224     IErMin=19 ErrMin= 1.85D-08
 ErrMax= 1.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-13 BMatP= 2.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.906D-06 0.590D-05 0.129D-04 0.331D-04-0.442D-04-0.160D-03
 Coeff-Com: -0.141D-02-0.259D-02 0.266D-02 0.584D-02-0.330D-02-0.306D-01
 Coeff-Com: -0.163D-01 0.520D-01 0.985D-01-0.978D-01-0.188D+00 0.167D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.906D-06 0.590D-05 0.129D-04 0.331D-04-0.442D-04-0.160D-03
 Coeff:     -0.141D-02-0.259D-02 0.266D-02 0.584D-02-0.330D-02-0.306D-01
 Coeff:     -0.163D-01 0.520D-01 0.985D-01-0.978D-01-0.188D+00 0.167D+00
 Coeff:      0.101D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.94D-09 MaxDP=5.44D-07 DE=-8.19D-12 OVMax= 6.83D-07

 Error on total polarization charges =  0.01358
 SCF Done:  E(UBHandHLYP) =  -2900.78322247     A.U. after   19 cycles
            NFock= 19  Conv=0.39D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896621954435D+03 PE=-1.078105562724D+04 EE= 3.030254481502D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Jun  1 16:02:56 2021, MaxMem=  4294967296 cpu:      6124.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.79671579D+02


 **** Warning!!: The largest beta MO coefficient is  0.79605547D+02

 Leave Link  801 at Tue Jun  1 16:02:56 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 16:02:57 2021, MaxMem=  4294967296 cpu:        21.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 16:02:58 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 16:12:27 2021, MaxMem=  4294967296 cpu:      8933.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.28D+02 2.73D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.38D+01 4.11D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.91D-01 1.32D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.44D-03 5.57D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.93D-05 7.93D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.29D-07 6.16D-05.
     95 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.82D-09 3.29D-06.
     43 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.63D-11 3.48D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.17D-13 2.45D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 4.44D-15 3.46D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   756 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.56 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 17:01:39 2021, MaxMem=  4294967296 cpu:     46972.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Tue Jun  1 17:01:54 2021, MaxMem=  4294967296 cpu:       237.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 17:01:54 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 17:09:00 2021, MaxMem=  4294967296 cpu:      6736.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.99146702D-01-3.28071756D+00-9.02498025D-01
 Polarizability= 1.92019482D+02-1.87135302D+00 1.75432327D+02
                -5.36161849D+00 5.55726576D+00 1.62230010D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000417809   -0.000056975   -0.000106091
      2        6          -0.000091193    0.001056032    0.000159866
      3        6          -0.000173159    0.000221336    0.000400673
      4        1           0.000023835    0.000049255    0.000096702
      5        1          -0.000108588   -0.000074635   -0.000055921
      6        1          -0.000032839   -0.000026054   -0.000021097
      7        7           0.000427416   -0.000963541   -0.002093071
      8        1           0.000259020    0.000240799   -0.000308615
      9        1           0.000149937    0.002740097    0.002276041
     10        1           0.000308613   -0.001929071    0.000346508
     11        8          -0.000014045    0.000236137    0.000227333
     12        1          -0.000070540   -0.000119521    0.000045947
     13        8          -0.000658300   -0.000622607    0.000177123
     14        1          -0.000123843   -0.000080444   -0.000027044
     15        6           0.000187871   -0.000179341   -0.000071585
     16        8           0.000572442   -0.002814175   -0.004253403
     17        1           0.000500655    0.000014334   -0.000175350
     18        1           0.000024283    0.000140372    0.000056209
     19        1           0.000118735   -0.000108110   -0.000064164
     20        6          -0.000810892    0.001745005    0.002539407
     21        1          -0.000497395    0.000662054   -0.000123431
     22        7           0.001555169    0.001379632    0.001650983
     23        6          -0.001535513   -0.001746270   -0.000052032
     24        1           0.000241257    0.000001371    0.000136236
     25        8           0.000524961    0.000267541   -0.001038935
     26        1          -0.000206249    0.000294471   -0.000239350
     27        8          -0.000054915   -0.000213220    0.000145030
     28        8           0.000064279   -0.000032146    0.000394564
     29       29          -0.000473504    0.000521237    0.000073519
     30       17           0.000131089   -0.000212289   -0.000313515
     31        1           0.000220735    0.000151171    0.000565773
     32        1          -0.000724561   -0.000084356   -0.000023276
     33        1          -0.000079329   -0.000392214   -0.000084984
     34        1          -0.000073242   -0.000065877   -0.000240049
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004253403 RMS     0.000878801
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 17:09:01 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006754501 RMS     0.001388586
 Search for a local minimum.
 Step number   7 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13886D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00256   0.00026   0.00083   0.00176   0.00202
     Eigenvalues ---    0.00211   0.00270   0.00276   0.00299   0.00312
     Eigenvalues ---    0.00442   0.00556   0.00633   0.00800   0.01079
     Eigenvalues ---    0.01604   0.01844   0.01882   0.01903   0.02522
     Eigenvalues ---    0.02748   0.03165   0.03452   0.03494   0.03766
     Eigenvalues ---    0.04338   0.04472   0.04560   0.04729   0.04771
     Eigenvalues ---    0.04825   0.04869   0.04955   0.05155   0.05431
     Eigenvalues ---    0.05704   0.05728   0.06066   0.07373   0.08009
     Eigenvalues ---    0.08872   0.09168   0.09754   0.10464   0.11208
     Eigenvalues ---    0.12236   0.13171   0.13222   0.13487   0.13707
     Eigenvalues ---    0.14528   0.15060   0.15420   0.15967   0.16229
     Eigenvalues ---    0.16300   0.16680   0.19077   0.20019   0.20096
     Eigenvalues ---    0.21302   0.25135   0.25651   0.25837   0.26310
     Eigenvalues ---    0.27894   0.30434   0.31217   0.33843   0.35501
     Eigenvalues ---    0.35611   0.35748   0.35816   0.36044   0.36097
     Eigenvalues ---    0.36631   0.36731   0.37139   0.39338   0.40125
     Eigenvalues ---    0.44705   0.45345   0.47195   0.47465   0.48926
     Eigenvalues ---    0.51284   0.51829   0.55055   0.55133   0.57046
     Eigenvalues ---    0.57891   0.58023   0.76502   0.86338   0.88994
     Eigenvalues ---    1.83412
 Eigenvalue     1 is  -2.56D-03 should be greater than     0.000000 Eigenvector:
                          D39       D40       R19       D28       D27
   1                   -0.62270  -0.61792  -0.15338  -0.15027  -0.13704
                          A53       D29       A29       D44       D42
   1                    0.12445  -0.11819   0.10955   0.09065   0.09054
 RFO step:  Lambda=-3.50011108D-03 EMin=-2.56217239D-03
 Quintic linear search produced a step of -0.00743.
 Iteration  1 RMS(Cart)=  0.17060951 RMS(Int)=  0.05569648
 Iteration  2 RMS(Cart)=  0.07307438 RMS(Int)=  0.03304636
 Iteration  3 RMS(Cart)=  0.07050007 RMS(Int)=  0.01090381
 Iteration  4 RMS(Cart)=  0.03435438 RMS(Int)=  0.00069954
 Iteration  5 RMS(Cart)=  0.00148561 RMS(Int)=  0.00007327
 Iteration  6 RMS(Cart)=  0.00000211 RMS(Int)=  0.00007327
 Iteration  7 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007327
 ITry= 1 IFail=0 DXMaxC= 1.92D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85788   0.00022   0.00000  -0.00099  -0.00099   2.85689
    R2        2.47011   0.00028   0.00000  -0.00042  -0.00043   2.46968
    R3        2.28177  -0.00044   0.00000   0.00150   0.00150   2.28327
    R4        2.87239   0.00032   0.00001   0.00079   0.00080   2.87318
    R5        2.77984   0.00062   0.00000  -0.00041  -0.00041   2.77944
    R6        2.05551  -0.00027  -0.00001  -0.00094  -0.00095   2.05456
    R7        2.04816  -0.00008   0.00000   0.00012   0.00012   2.04827
    R8        2.05113  -0.00013   0.00000  -0.00082  -0.00082   2.05031
    R9        2.04503   0.00001   0.00000  -0.00011  -0.00011   2.04492
   R10        1.91662   0.00234  -0.00006   0.00902   0.00896   1.92558
   R11        1.90569   0.00016   0.00000  -0.00028  -0.00028   1.90541
   R12        3.81341  -0.00017   0.00003  -0.01087  -0.01084   3.80257
   R13        1.81454   0.00002   0.00000  -0.00001  -0.00001   1.81453
   R14        2.04703   0.00003   0.00000   0.00011   0.00011   2.04714
   R15        2.04978   0.00001   0.00000   0.00046   0.00046   2.05024
   R16        2.04568  -0.00003   0.00000   0.00032   0.00032   2.04600
   R17        2.88656  -0.00002  -0.00001  -0.00026  -0.00026   2.88630
   R18        2.29772   0.00050   0.00002   0.00116   0.00119   2.29891
   R19        3.92815  -0.00031   0.00038  -0.07542  -0.07504   3.85311
   R20        1.90776   0.00034   0.00000   0.00079   0.00079   1.90855
   R21        2.84117  -0.00070   0.00001   0.00157   0.00157   2.84274
   R22        2.45381   0.00040  -0.00003  -0.00153  -0.00156   2.45225
   R23        1.92371  -0.00014   0.00000  -0.00094  -0.00094   1.92277
   R24        3.63084   0.00020  -0.00011   0.03563   0.03565   3.66649
   R25        4.16667   0.00027  -0.00003   0.03032   0.03009   4.19676
   R26        2.78091  -0.00367   0.00007  -0.00829  -0.00822   2.77269
   R27        3.81070   0.00022  -0.00002  -0.00218  -0.00220   3.80850
   R28        2.04862  -0.00013   0.00000  -0.00114  -0.00113   2.04748
   R29        1.81568  -0.00010   0.00000  -0.00286  -0.00286   1.81282
   R30        1.80517   0.00048  -0.00001   0.00225   0.00224   1.80740
   R31        1.79980  -0.00007   0.00000  -0.00031  -0.00031   1.79949
   R32        1.81100   0.00002   0.00000  -0.00038  -0.00017   1.81083
   R33        1.80001   0.00004   0.00000   0.00014   0.00014   1.80016
   R34        4.37123   0.00024  -0.00008   0.01558   0.01550   4.38674
    A1        1.98636  -0.00018  -0.00001   0.00152   0.00151   1.98788
    A2        2.14762   0.00036   0.00000  -0.00175  -0.00175   2.14588
    A3        2.14830  -0.00019   0.00001   0.00035   0.00035   2.14865
    A4        1.98868  -0.00031  -0.00005  -0.00050  -0.00056   1.98812
    A5        1.89563   0.00078  -0.00003  -0.00544  -0.00548   1.89015
    A6        1.81645  -0.00030   0.00006   0.00532   0.00539   1.82184
    A7        1.97094  -0.00011   0.00001   0.00006   0.00006   1.97100
    A8        1.90747   0.00022   0.00002   0.00058   0.00060   1.90807
    A9        1.87522  -0.00031  -0.00001   0.00050   0.00049   1.87572
   A10        1.90677   0.00005   0.00001  -0.00123  -0.00122   1.90556
   A11        1.93724   0.00009  -0.00001   0.00009   0.00008   1.93732
   A12        1.93183  -0.00003  -0.00001   0.00028   0.00028   1.93210
   A13        1.89641  -0.00007   0.00000  -0.00142  -0.00142   1.89499
   A14        1.89411  -0.00003   0.00000  -0.00031  -0.00031   1.89381
   A15        1.89664  -0.00001   0.00000   0.00255   0.00255   1.89919
   A16        1.94766  -0.00194  -0.00012  -0.02732  -0.02738   1.92028
   A17        1.89740  -0.00064   0.00010  -0.00070  -0.00071   1.89669
   A18        1.97613   0.00190  -0.00006  -0.01211  -0.01229   1.96384
   A19        1.82977   0.00169   0.00002   0.03036   0.03041   1.86018
   A20        1.90675  -0.00028  -0.00009   0.02738   0.02715   1.93390
   A21        1.89983  -0.00073   0.00017  -0.01456  -0.01454   1.88529
   A22        1.92160   0.00011   0.00001   0.00175   0.00176   1.92336
   A23        1.90031  -0.00001   0.00000  -0.00035  -0.00035   1.89996
   A24        1.89460   0.00001   0.00000  -0.00116  -0.00117   1.89344
   A25        1.90601  -0.00001  -0.00001   0.00052   0.00051   1.90653
   A26        1.90362   0.00000   0.00001   0.00005   0.00005   1.90367
   A27        1.93292   0.00004   0.00001   0.00014   0.00014   1.93307
   A28        1.92578  -0.00002  -0.00001   0.00077   0.00076   1.92655
   A29        2.32318   0.00462  -0.00009   0.14990   0.14982   2.47300
   A30        2.13952  -0.00675  -0.00003  -0.00504  -0.00510   2.13442
   A31        2.14837   0.00378  -0.00001   0.01309   0.01306   2.16143
   A32        1.99403   0.00301   0.00004  -0.00739  -0.00738   1.98665
   A33        2.80683   0.00032  -0.00025  -0.01991  -0.02033   2.78650
   A34        2.37926   0.00034  -0.00024  -0.01004  -0.00993   2.36932
   A35        1.85136  -0.00089  -0.00001   0.00170   0.00170   1.85306
   A36        1.92440  -0.00030  -0.00001  -0.00276  -0.00281   1.92159
   A37        1.84507   0.00164   0.00006   0.00760   0.00764   1.85271
   A38        1.93157   0.00321   0.00007   0.00765   0.00773   1.93931
   A39        1.92448   0.00138   0.00002  -0.02164  -0.02160   1.90288
   A40        1.98072  -0.00489  -0.00013   0.00702   0.00690   1.98761
   A41        1.90585   0.00292   0.00003  -0.00199  -0.00196   1.90389
   A42        1.93772   0.00194   0.00002   0.00493   0.00495   1.94267
   A43        1.90967  -0.00132   0.00000   0.00348   0.00348   1.91314
   A44        1.87981  -0.00566  -0.00004  -0.00102  -0.00106   1.87875
   A45        1.89025   0.00092  -0.00001  -0.00427  -0.00427   1.88597
   A46        1.93948   0.00119  -0.00001  -0.00149  -0.00151   1.93796
   A47        1.93939   0.00047   0.00000   0.01414   0.01413   1.95352
   A48        1.85168   0.00110  -0.00004   0.01393   0.01388   1.86556
   A49        2.26770  -0.00003   0.00003  -0.01172  -0.01166   2.25604
   A50        1.86030  -0.00021   0.00001  -0.00447  -0.00480   1.85550
   A51        1.60955   0.00245   0.00019  -0.00333  -0.00314   1.60640
   A52        1.64781   0.00125   0.00010  -0.02274  -0.02264   1.62517
   A53        2.45221  -0.00219   0.00055   0.03270   0.03324   2.48545
   A54        3.25736   0.00369   0.00029  -0.02607  -0.02578   3.23158
   A55        3.03577   0.00044   0.00034   0.04938   0.04971   3.08549
    D1        0.69006  -0.00022   0.00033   0.00612   0.00645   0.69650
    D2        2.90346   0.00004   0.00029   0.00143   0.00172   2.90518
    D3       -1.38592  -0.00012   0.00029   0.00224   0.00253  -1.38339
    D4       -2.49600  -0.00059   0.00038   0.00921   0.00959  -2.48641
    D5       -0.28260  -0.00033   0.00034   0.00452   0.00487  -0.27773
    D6        1.71121  -0.00050   0.00034   0.00533   0.00567   1.71688
    D7        3.08545  -0.00030   0.00002  -0.00347  -0.00344   3.08201
    D8       -0.01165   0.00006  -0.00003  -0.00650  -0.00653  -0.01818
    D9       -3.10663   0.00038  -0.00003  -0.00765  -0.00768  -3.11431
   D10        1.08568   0.00038  -0.00003  -0.00516  -0.00519   1.08048
   D11       -1.02193   0.00035  -0.00002  -0.00863  -0.00865  -1.03059
   D12        1.00295  -0.00035   0.00005   0.00014   0.00020   1.00315
   D13       -1.08793  -0.00034   0.00004   0.00263   0.00268  -1.08525
   D14        3.08764  -0.00037   0.00006  -0.00083  -0.00078   3.08687
   D15       -1.08321  -0.00004   0.00004  -0.00092  -0.00088  -1.08409
   D16        3.10910  -0.00004   0.00003   0.00157   0.00161   3.11070
   D17        1.00148  -0.00007   0.00004  -0.00189  -0.00185   0.99963
   D18       -1.65394  -0.00014   0.00046   0.03515   0.03553  -1.61841
   D19        2.61965  -0.00071   0.00045   0.01406   0.01454   2.63419
   D20        0.50599  -0.00058   0.00020   0.04097   0.04119   0.54718
   D21        0.56962  -0.00001   0.00038   0.03023   0.03054   0.60016
   D22       -1.43997  -0.00058   0.00036   0.00914   0.00955  -1.43042
   D23        2.72955  -0.00045   0.00012   0.03605   0.03620   2.76575
   D24        2.67428  -0.00001   0.00041   0.03133   0.03166   2.70594
   D25        0.66469  -0.00058   0.00040   0.01024   0.01067   0.67536
   D26       -1.44898  -0.00045   0.00015   0.03715   0.03733  -1.41165
   D27        1.45022  -0.00066  -0.00074  -0.06140  -0.06194   1.38828
   D28       -2.65079  -0.00204  -0.00101  -0.08492  -0.08608  -2.73687
   D29       -0.66207  -0.00058  -0.00095  -0.04228  -0.04327  -0.70534
   D30       -3.08128  -0.00210   0.00004  -0.00749  -0.00745  -3.08873
   D31        1.13182   0.00186   0.00005  -0.00797  -0.00791   1.12391
   D32       -1.01516  -0.00004   0.00005  -0.01179  -0.01175  -1.02691
   D33        1.10936  -0.00211   0.00003  -0.00746  -0.00743   1.10193
   D34       -0.96072   0.00186   0.00005  -0.00795  -0.00790  -0.96862
   D35       -3.10771  -0.00004   0.00004  -0.01177  -0.01173  -3.11944
   D36       -1.00014  -0.00211   0.00002  -0.00812  -0.00810  -1.00825
   D37       -3.07023   0.00185   0.00004  -0.00861  -0.00856  -3.07880
   D38        1.06597  -0.00005   0.00003  -0.01243  -0.01240   1.05357
   D39       -2.52745  -0.00056   0.00237  -0.69071  -0.68829   3.06745
   D40        0.67118  -0.00143   0.00228  -0.70544  -0.70320  -0.03202
   D41        2.86863  -0.00034  -0.00110   0.05803   0.05694   2.92556
   D42       -1.82797  -0.00070   0.00004   0.04517   0.04524  -1.78273
   D43        0.27790  -0.00004   0.00006   0.04936   0.04945   0.32735
   D44        2.37699  -0.00132   0.00002   0.04461   0.04466   2.42165
   D45        1.26121   0.00015   0.00011   0.05932   0.05940   1.32062
   D46       -2.91610   0.00081   0.00013   0.06351   0.06361  -2.85249
   D47       -0.81701  -0.00047   0.00010   0.05876   0.05882  -0.75819
   D48        0.00771   0.00030   0.00004  -0.04417  -0.04409  -0.03638
   D49       -3.08118  -0.00021  -0.00004  -0.05778  -0.05787  -3.13905
   D50       -1.77919  -0.00044   0.00006   0.00929   0.00953  -1.76967
   D51        2.41664  -0.00130   0.00004   0.00741   0.00763   2.42427
   D52        0.21062   0.00166   0.00014   0.00870   0.00903   0.21965
   D53       -1.49850  -0.00031  -0.00003   0.04022   0.04000  -1.45849
   D54        2.69734  -0.00117  -0.00005   0.03834   0.03810   2.73544
   D55        0.49132   0.00179   0.00004   0.03962   0.03950   0.53082
   D56        2.47275  -0.00018   0.00002   0.04882   0.04913   2.52188
   D57       -2.55977  -0.00061  -0.00022   0.00525   0.00503  -2.55474
   D58        1.63769  -0.00178  -0.00025   0.00543   0.00519   1.64287
   D59       -0.43006  -0.00011  -0.00021   0.01209   0.01188  -0.41818
   D60       -0.51691   0.00007  -0.00020   0.01030   0.01010  -0.50681
   D61       -2.60264  -0.00110  -0.00023   0.01048   0.01026  -2.59238
   D62        1.61280   0.00056  -0.00019   0.01714   0.01695   1.62976
   D63        1.65744   0.00072  -0.00021  -0.00709  -0.00729   1.65015
   D64       -0.42829  -0.00045  -0.00024  -0.00690  -0.00713  -0.43542
   D65       -2.49603   0.00122  -0.00020  -0.00024  -0.00044  -2.49647
   D66        1.21212  -0.00083  -0.00027  -0.10665  -0.10696   1.10516
   D67       -0.78168  -0.00132  -0.00031  -0.10240  -0.10269  -0.88438
   D68       -2.95986  -0.00298  -0.00032  -0.10081  -0.10110  -3.06096
   D69        2.71472  -0.00067   0.00059  -0.04709  -0.04650   2.66821
   D70        2.33461  -0.00009   0.00006  -0.01519  -0.01528   2.31933
         Item               Value     Threshold  Converged?
 Maximum Force            0.006755     0.000450     NO 
 RMS     Force            0.001389     0.000300     NO 
 Maximum Displacement     1.923874     0.001800     NO 
 RMS     Displacement     0.294019     0.001200     NO 
 Predicted change in Energy=-3.521360D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 17:09:01 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.929688    0.215877    1.272475
      2          6           0       -2.587902    0.501945   -0.058111
      3          6           0       -3.608635    1.627822   -0.011293
      4          1           0       -4.050576    1.748903   -0.993568
      5          1           0       -3.141731    2.564280    0.275444
      6          1           0       -4.396889    1.400415    0.694350
      7          7           0       -1.531840    0.727052   -1.056786
      8          1           0       -3.089083   -0.427529   -0.316882
      9          1           0       -1.319301    1.721495   -1.121742
     10          1           0       -1.878088    0.447136   -1.961457
     11          8           0       -2.746746    0.274540    2.290787
     12          1           0       -2.287460    0.033152    3.098741
     13          8           0       -0.763982   -0.083896    1.378047
     14          1           0        3.142451   -1.612797    2.105602
     15          6           0        2.824168   -0.599251    1.893574
     16          8           0        1.396893    1.384300   -0.305457
     17          1           0        2.275964   -1.483918   -1.221295
     18          1           0        1.817665   -0.460845    2.274216
     19          1           0        3.492073    0.083947    2.402863
     20          6           0        2.499023    1.067178    0.100359
     21          1           0        1.752595   -2.087983    0.189000
     22          7           0        1.909077   -1.219877   -0.318136
     23          6           0        2.869803   -0.362601    0.385346
     24          1           0        3.176148    2.819058    0.180512
     25          8           0        3.441958    1.916987    0.369912
     26          1           0        3.877048   -0.527262    0.021647
     27          8           0       -0.539001    3.285396   -1.200311
     28          8           0        0.813327   -3.600805    0.959460
     29         29           0        0.132694   -0.335850   -0.671233
     30         17           0       -0.795168   -2.268392   -1.561779
     31          1           0        0.271920    3.020831   -0.767667
     32          1           0       -0.818466    4.098443   -0.790884
     33          1           0        0.133702   -3.605306    0.283935
     34          1           0        1.101145   -4.503797    1.055455
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511800   0.000000
     3  C    2.541754   1.520424   0.000000
     4  H    3.461688   2.137616   1.083899   0.000000
     5  H    2.824556   2.161299   1.084975   1.761031   0.000000
     6  H    2.797220   2.155431   1.082123   1.757966   1.762239
     7  N    2.417652   1.470814   2.493496   2.718862   2.782444
     8  H    2.069836   1.087229   2.141912   2.473708   3.050335
     9  H    2.893395   2.056201   2.546158   2.734418   2.446153
    10  H    3.242600   2.032133   2.862159   2.711294   3.329087
    11  O    1.306899   2.365220   2.806028   3.828930   3.075797
    12  H    1.869930   3.205580   3.736413   4.774869   3.886823
    13  O    1.208255   2.394252   3.598929   4.448079   3.725890
    14  H    5.455707   6.480025   7.782031   8.523234   7.764560
    15  C    4.863059   5.857662   7.068899   7.817386   6.943934
    16  O    3.862800   4.088804   5.020074   5.502849   4.725347
    17  H    5.176456   5.380877   6.765762   7.108312   6.926727
    18  H    3.937524   5.076981   6.247465   7.070902   6.143459
    19  H    5.539917   6.572458   7.657137   8.437972   7.394952
    20  C    4.659619   5.120684   6.134352   6.675229   5.838671
    21  H    4.476706   5.060505   6.526110   7.056696   6.753181
    22  N    4.396311   4.822354   6.216807   6.692333   6.338994
    23  C    4.914951   5.543521   6.788907   7.365561   6.687095
    24  H    5.834252   6.216930   6.891234   7.399272   6.323727
    25  O    5.706398   6.208442   7.066809   7.617440   6.616107
    26  H    5.986235   6.546847   7.789796   8.310163   7.673676
    27  O    4.179788   3.640084   3.685643   3.838581   3.077672
    28  O    4.710538   5.425529   6.916260   7.489409   7.356537
    29  Cu   2.887182   2.911952   4.276573   4.685066   4.475356
    30  Cl   3.935952   3.626248   5.049761   5.201846   5.677716
    31  H    4.108166   3.876447   4.191812   4.511408   3.598546
    32  H    4.535040   4.074636   3.807463   4.000994   2.981321
    33  H    4.453788   4.938991   6.440332   6.914315   6.985150
    34  H    5.613232   6.317163   7.804918   8.356734   8.280588
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.424676   0.000000
     8  H    2.464615   2.074975   0.000000
     9  H    3.587873   1.018974   2.897970   0.000000
    10  H    3.782382   1.008301   2.221750   1.625225   0.000000
    11  O    2.557181   3.589848   2.722138   3.971981   4.343493
    12  H    3.478533   4.280288   3.538546   4.647613   5.093581
    13  O    3.983546   2.678741   2.897751   3.133171   3.560268
    14  H    8.240918   6.109385   6.790088   6.437428   6.781600
    15  C    7.588180   5.425727   6.315231   5.625507   6.169878
    16  O    5.879438   3.094179   4.838061   2.856174   3.787626
    17  H    7.517715   4.406225   5.542351   4.817729   4.640361
    18  H    6.676897   4.870920   5.548971   5.112309   5.694203
    19  H    8.178498   6.133715   7.139344   6.184960   6.929489
    20  C    6.929465   4.207437   5.799584   4.062175   4.877975
    21  H    7.088051   4.501547   5.143430   5.066233   4.922718
    22  N    6.903352   4.021945   5.060575   4.440707   4.452196
    23  C    7.483884   4.758313   6.000471   4.915624   5.357763
    24  H    7.721882   5.298353   7.073955   4.807241   5.979912
    25  O    7.862546   5.309433   6.973015   4.993279   5.991547
    26  H    8.522119   5.656181   6.975065   5.776356   6.164717
    27  O    4.693207   2.747990   4.590117   1.749521   3.229275
    28  O    7.226953   5.319343   5.189175   6.099704   5.671093
    29  Cu   5.039500   2.012234   3.242502   2.558109   2.514158
    30  Cl   5.614504   3.125762   3.193836   4.048153   2.950685
    31  H    5.153739   2.932330   4.836397   2.084617   3.559716
    32  H    4.721270   3.456281   5.085745   2.451568   3.978076
    33  H    6.764018   4.831241   4.565697   5.697540   5.050878
    34  H    8.075798   6.225429   6.004772   7.025170   6.518384
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960210   0.000000
    13  O    2.211996   2.301189   0.000000
    14  H    6.187001   5.760156   4.257592   0.000000
    15  C    5.652998   5.289717   3.661445   1.083298   0.000000
    16  O    5.014160   5.195057   3.107920   4.224070   3.287450
    17  H    6.376089   6.464445   4.237678   3.440299   3.284139
    18  H    4.623302   4.216151   2.758643   1.763655   1.084939
    19  H    6.242736   5.821497   4.380916   1.757709   1.082697
    20  C    5.739717   5.741944   3.688449   3.408411   2.469479
    21  H    5.499373   5.411825   3.429776   2.414718   2.504029
    22  N    5.542243   5.554822   3.363441   2.747746   2.472697
    23  C    5.965088   5.840932   3.777237   2.143970   1.527362
    24  H    6.782957   6.791785   5.038437   4.832023   3.839702
    25  O    6.684868   6.619786   4.765480   3.944832   3.005771
    26  H    7.047449   6.912577   4.855466   2.461887   2.148917
    27  O    5.111473   5.667102   4.248608   6.962359   5.997793
    28  O    5.428154   5.234219   3.877083   3.269654   3.731672
    29  Cu   4.175801   4.495109   2.251012   4.289527   3.727150
    30  Cl   5.011729   5.407817   3.662727   5.420732   5.274949
    31  H    5.099863   5.515955   3.913631   6.161666   5.167318
    32  H    5.276096   5.814956   4.711601   7.529725   6.522533
    33  H    5.232365   5.198417   3.795161   4.042417   4.343491
    34  H    6.258181   6.020097   4.808149   3.691561   4.349337
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.136590   0.000000
    18  H    3.199426   3.670874   0.000000
    19  H    3.662745   4.131785   1.765500   0.000000
    20  C    1.216530   2.881773   2.743129   2.693402   0.000000
    21  H    3.525303   1.621031   2.645740   3.555876   3.243464
    22  N    2.654097   1.009960   2.702735   3.407297   2.398708
    23  C    2.387119   2.047264   2.164365   2.158009   1.504315
    24  H    2.336760   4.614217   4.121509   3.538289   1.879895
    25  O    2.218597   3.931620   3.452359   2.737779   1.297674
    26  H    3.148370   2.241332   3.052791   2.488367   2.108883
    27  O    2.857029   5.538124   5.626770   6.283447   3.980179
    28  O    5.176083   3.372864   3.549173   4.778754   5.036834
    29  Cu   2.165850   2.492836   3.395647   4.572934   2.857159
    30  Cl   4.441355   3.187975   4.980862   6.295421   4.973975
    31  H    2.038979   4.951236   4.874880   5.389521   3.087105
    32  H    3.536952   6.397148   6.093533   6.700519   4.581333
    33  H    5.180657   3.369762   4.084677   5.420249   5.240282
    34  H    6.050557   3.960235   4.283018   5.345974   5.822546
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017488   0.000000
    23  C    2.064860   1.467243   0.000000
    24  H    5.109367   4.262290   3.202930   0.000000
    25  O    4.350455   3.558518   2.350345   0.959302   0.000000
    26  H    2.641431   2.113783   1.083482   3.422624   2.506978
    27  O    6.004565   5.202769   5.238524   3.990799   4.492904
    28  O    1.940222   2.915774   3.878745   6.885080   6.140301
    29  Cu   2.536543   2.015370   2.934082   4.465594   4.136482
    30  Cl   3.096591   3.155784   4.566765   6.684989   6.261155
    31  H    5.404405   4.567928   4.418829   3.061747   3.544249
    32  H    6.770702   5.995624   5.906586   4.305505   4.925182
    33  H    2.220832   3.033928   4.244015   7.109123   6.437986
    34  H    2.647884   3.650156   4.552658   7.661291   6.868467
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.960791   0.000000
    28  O    4.439882   7.342559   0.000000
    29  Cu   3.812730   3.720823   3.712459   0.000000
    30  Cl   5.231480   5.571430   3.274024   2.321361   0.000000
    31  H    5.119465   0.956436   6.864558   3.360952   5.453913
    32  H    6.641175   0.952248   8.062560   4.536737   6.413377
    33  H    4.853431   7.080769   0.958251   3.406125   2.461057
    34  H    4.958551   8.273457   0.952601   4.614231   3.929753
                   31         32         33         34
    31  H    0.000000
    32  H    1.533209   0.000000
    33  H    6.710489   7.836429   0.000000
    34  H    7.786618   9.005133   1.529208   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.30D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.874334    0.271352   -1.410952
      2          6           0       -2.676926    0.154201   -0.135154
      3          6           0       -3.950187   -0.663855   -0.281026
      4          1           0       -4.476831   -0.674936    0.666265
      5          1           0       -3.724821   -1.686978   -0.563158
      6          1           0       -4.599726   -0.230269   -1.030088
      7          7           0       -1.789714   -0.350481    0.923829
      8          1           0       -2.935134    1.179870    0.116635
      9          1           0       -1.849277   -1.366469    0.974137
     10          1           0       -2.114063    0.001061    1.811458
     11          8           0       -2.604132    0.439714   -2.481949
     12          1           0       -2.041731    0.560518   -3.250788
     13          8           0       -0.666348    0.255838   -1.431183
     14          1           0        3.545106    0.713657   -1.856799
     15          6           0        2.959103   -0.183012   -1.695178
     16          8           0        0.911512   -1.745312    0.347839
     17          1           0        2.441648    0.782078    1.401015
     18          1           0        1.980944   -0.048513   -2.144853
     19          1           0        3.459849   -1.012190   -2.178860
     20          6           0        2.084085   -1.724285    0.024458
     21          1           0        2.195348    1.516927   -0.022739
     22          7           0        2.083477    0.632955    0.468548
     23          6           0        2.834445   -0.439005   -0.194590
     24          1           0        2.284356   -3.591521   -0.061136
     25          8           0        2.789141   -2.788882   -0.206817
     26          1           0        3.821372   -0.548190    0.238985
     27          8           0       -1.511850   -3.081043    1.059003
     28          8           0        1.740546    3.231116   -0.809614
     29         29           0        0.117537    0.242379    0.678888
     30         17           0       -0.334364    2.341304    1.561507
     31          1           0       -0.631451   -3.034041    0.688250
     32          1           0       -1.964131   -3.787976    0.609042
     33          1           0        1.039583    3.406763   -0.180294
     34          1           0        2.260144    4.027899   -0.860659
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4202004      0.3260417      0.2546278
 Leave Link  202 at Tue Jun  1 17:09:01 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1959.8900750146 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2585
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     159
 GePol: Fraction of low-weight points (<1% of avg)   =       6.15%
 GePol: Cavity surface area                          =    338.735 Ang**2
 GePol: Cavity volume                                =    357.936 Ang**3
 Leave Link  301 at Tue Jun  1 17:09:01 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  5.69D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   533   533   533   533   533 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 17:09:02 2021, MaxMem=  4294967296 cpu:        11.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 17:09:02 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998866   -0.010812   -0.002225   -0.046313 Ang=  -5.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.40307166861    
 Leave Link  401 at Tue Jun  1 17:09:06 2021, MaxMem=  4294967296 cpu:        63.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20046675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2554.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.76D-15 for   1218    344.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2585.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.81D-12 for   2202   2156.
 E= -2900.67476967476    
 DIIS: error= 1.04D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.67476967476     IErMin= 1 ErrMin= 1.04D-02
 ErrMax= 1.04D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-01 BMatP= 3.16D-01
 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.25D-03 MaxDP=1.23D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.48D-03    CP:  8.65D-01
 E= -2899.41345892118     Delta-E=        1.261310753582 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.56D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2900.67476967476     IErMin= 1 ErrMin= 1.04D-02
 ErrMax= 6.56D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D+01 BMatP= 3.16D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.983D+00 0.169D-01
 Coeff:      0.983D+00 0.169D-01
 Gap=     0.493 Goal=   None    Shift=    0.000
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=1.82D-02 MaxDP=3.54D+00 DE= 1.26D+00 OVMax= 2.08D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.36D-03    CP:  1.02D+00  3.42D-01
 E= -2900.77743949824     Delta-E=       -1.363980577058 Rises=F Damp=F
 DIIS: error= 2.70D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77743949824     IErMin= 3 ErrMin= 2.70D-03
 ErrMax= 2.70D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-02 BMatP= 3.16D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.694D-01 0.286D-01 0.104D+01
 Coeff:     -0.694D-01 0.286D-01 0.104D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.09D-04 MaxDP=1.80D-01 DE=-1.36D+00 OVMax= 1.89D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.95D-04    CP:  1.01D+00  3.92D-01  1.06D+00
 E= -2900.78180332471     Delta-E=       -0.004363826474 Rises=F Damp=F
 DIIS: error= 1.07D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78180332471     IErMin= 4 ErrMin= 1.07D-03
 ErrMax= 1.07D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.91D-03 BMatP= 2.51D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.563D-01 0.664D-02 0.440D+00 0.610D+00
 Coeff:     -0.563D-01 0.664D-02 0.440D+00 0.610D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.42D-04 MaxDP=9.23D-02 DE=-4.36D-03 OVMax= 1.17D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.96D-04    CP:  1.02D+00  3.82D-01  1.06D+00  6.56D-01
 E= -2900.78288444718     Delta-E=       -0.001081122470 Rises=F Damp=F
 DIIS: error= 4.36D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78288444718     IErMin= 5 ErrMin= 4.36D-04
 ErrMax= 4.36D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-03 BMatP= 7.91D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-01-0.190D-02 0.859D-01 0.282D+00 0.650D+00
 Coeff:     -0.162D-01-0.190D-02 0.859D-01 0.282D+00 0.650D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.20D-05 MaxDP=1.22D-02 DE=-1.08D-03 OVMax= 4.24D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.18D-05    CP:  1.01D+00  3.83D-01  1.06D+00  7.22D-01  9.06D-01
 E= -2900.78307418810     Delta-E=       -0.000189740916 Rises=F Damp=F
 DIIS: error= 2.11D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78307418810     IErMin= 6 ErrMin= 2.11D-04
 ErrMax= 2.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.71D-05 BMatP= 1.01D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-03-0.938D-03-0.164D-01 0.212D-01 0.195D+00 0.801D+00
 Coeff:     -0.334D-03-0.938D-03-0.164D-01 0.212D-01 0.195D+00 0.801D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.46D-05 MaxDP=1.61D-03 DE=-1.90D-04 OVMax= 2.35D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.18D-05    CP:  1.02D+00  3.82D-01  1.06D+00  7.27D-01  9.52D-01
                    CP:  1.12D+00
 E= -2900.78310363529     Delta-E=       -0.000029447195 Rises=F Damp=F
 DIIS: error= 1.91D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78310363529     IErMin= 7 ErrMin= 1.91D-04
 ErrMax= 1.91D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-05 BMatP= 6.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-02-0.275D-04-0.193D-01-0.245D-01 0.276D-02 0.331D+00
 Coeff-Com:  0.708D+00
 Coeff:      0.169D-02-0.275D-04-0.193D-01-0.245D-01 0.276D-02 0.331D+00
 Coeff:      0.708D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=3.70D-03 DE=-2.94D-05 OVMax= 2.04D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.90D-06    CP:  1.02D+00  3.82D-01  1.06D+00  7.20D-01  9.85D-01
                    CP:  1.22D+00  1.05D+00
 E= -2900.78311840353     Delta-E=       -0.000014768240 Rises=F Damp=F
 DIIS: error= 1.77D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78311840353     IErMin= 8 ErrMin= 1.77D-04
 ErrMax= 1.77D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.37D-06 BMatP= 2.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.734D-03 0.971D-04-0.291D-02-0.982D-02-0.321D-01-0.653D-01
 Coeff-Com:  0.130D+00 0.979D+00
 Coeff:      0.734D-03 0.971D-04-0.291D-02-0.982D-02-0.321D-01-0.653D-01
 Coeff:      0.130D+00 0.979D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.03D-06 MaxDP=6.85D-04 DE=-1.48D-05 OVMax= 2.53D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.19D-06    CP:  1.02D+00  3.82D-01  1.06D+00  7.22D-01  9.84D-01
                    CP:  1.28D+00  1.24D+00  1.66D+00
 E= -2900.78313153212     Delta-E=       -0.000013128586 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78313153212     IErMin= 9 ErrMin= 1.55D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.00D-06 BMatP= 8.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-02-0.334D-05 0.149D-01 0.179D-01-0.460D-02-0.254D+00
 Coeff-Com: -0.488D+00 0.685D-01 0.165D+01
 Coeff:     -0.135D-02-0.334D-05 0.149D-01 0.179D-01-0.460D-02-0.254D+00
 Coeff:     -0.488D+00 0.685D-01 0.165D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.65D-05 MaxDP=1.18D-03 DE=-1.31D-05 OVMax= 5.04D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.64D-06    CP:  1.02D+00  3.82D-01  1.06D+00  7.19D-01  9.89D-01
                    CP:  1.37D+00  1.52D+00  2.96D+00  2.73D+00
 E= -2900.78315208112     Delta-E=       -0.000020549003 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78315208112     IErMin=10 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.48D-06 BMatP= 6.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.619D-03-0.383D-04 0.346D-02 0.157D-02 0.147D-01 0.104D+00
 Coeff-Com: -0.478D-01-0.119D+01 0.145D+00 0.197D+01
 Coeff:     -0.619D-03-0.383D-04 0.346D-02 0.157D-02 0.147D-01 0.104D+00
 Coeff:     -0.478D-01-0.119D+01 0.145D+00 0.197D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.44D-05 MaxDP=1.68D-03 DE=-2.05D-05 OVMax= 7.75D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.99D-05    CP:  1.02D+00  3.81D-01  1.06D+00  7.15D-01  9.92D-01
                    CP:  1.50D+00  1.91D+00  3.00D+00  3.00D+00  2.41D+00
 E= -2900.78317104217     Delta-E=       -0.000018961054 Rises=F Damp=F
 DIIS: error= 4.33D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78317104217     IErMin=11 ErrMin= 4.33D-05
 ErrMax= 4.33D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-06 BMatP= 3.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-03-0.786D-05-0.522D-02-0.782D-03 0.213D-01 0.129D+00
 Coeff-Com:  0.114D+00-0.418D+00-0.689D+00 0.881D+00 0.968D+00
 Coeff:      0.212D-03-0.786D-05-0.522D-02-0.782D-03 0.213D-01 0.129D+00
 Coeff:      0.114D+00-0.418D+00-0.689D+00 0.881D+00 0.968D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=8.21D-04 DE=-1.90D-05 OVMax= 3.76D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.65D-06    CP:  1.02D+00  3.81D-01  1.06D+00  7.16D-01  9.91D-01
                    CP:  1.54D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.49D+00
 E= -2900.78317475799     Delta-E=       -0.000003715812 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78317475799     IErMin=12 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-07 BMatP= 1.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.359D-03 0.849D-05-0.474D-02-0.865D-03 0.108D-01 0.537D-01
 Coeff-Com:  0.752D-01 0.880D-01-0.477D+00 0.241D-01 0.457D+00 0.774D+00
 Coeff:      0.359D-03 0.849D-05-0.474D-02-0.865D-03 0.108D-01 0.537D-01
 Coeff:      0.752D-01 0.880D-01-0.477D+00 0.241D-01 0.457D+00 0.774D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.53D-06 MaxDP=5.69D-04 DE=-3.72D-06 OVMax= 1.35D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.04D-06    CP:  1.02D+00  3.81D-01  1.06D+00  7.15D-01  9.93D-01
                    CP:  1.55D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.18D+00
 E= -2900.78317524747     Delta-E=       -0.000000489484 Rises=F Damp=F
 DIIS: error= 7.45D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78317524747     IErMin=13 ErrMin= 7.45D-06
 ErrMax= 7.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.84D-08 BMatP= 3.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.978D-04 0.457D-05-0.795D-03-0.627D-03-0.328D-04 0.616D-03
 Coeff-Com:  0.622D-02 0.697D-01-0.393D-01-0.797D-01-0.735D-01 0.202D+00
 Coeff-Com:  0.916D+00
 Coeff:      0.978D-04 0.457D-05-0.795D-03-0.627D-03-0.328D-04 0.616D-03
 Coeff:      0.622D-02 0.697D-01-0.393D-01-0.797D-01-0.735D-01 0.202D+00
 Coeff:      0.916D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=1.07D-04 DE=-4.89D-07 OVMax= 3.57D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.45D-07    CP:  1.02D+00  3.81D-01  1.06D+00  7.16D-01  9.93D-01
                    CP:  1.55D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.36D+00  1.16D+00
 E= -2900.78317531617     Delta-E=       -0.000000068704 Rises=F Damp=F
 DIIS: error= 6.57D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78317531617     IErMin=14 ErrMin= 6.57D-06
 ErrMax= 6.57D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-08 BMatP= 5.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-04 0.262D-05 0.765D-03 0.517D-04-0.197D-02-0.111D-01
 Coeff-Com: -0.175D-01-0.124D-02 0.936D-01-0.154D-01-0.146D+00-0.112D+00
 Coeff-Com:  0.366D+00 0.845D+00
 Coeff:     -0.490D-04 0.262D-05 0.765D-03 0.517D-04-0.197D-02-0.111D-01
 Coeff:     -0.175D-01-0.124D-02 0.936D-01-0.154D-01-0.146D+00-0.112D+00
 Coeff:      0.366D+00 0.845D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.56D-07 MaxDP=7.45D-05 DE=-6.87D-08 OVMax= 1.27D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.70D-07    CP:  1.02D+00  3.81D-01  1.06D+00  7.16D-01  9.93D-01
                    CP:  1.54D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00  1.42D+00  1.29D+00  1.34D+00
 E= -2900.78317534603     Delta-E=       -0.000000029852 Rises=F Damp=F
 DIIS: error= 5.69D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78317534603     IErMin=15 ErrMin= 5.69D-06
 ErrMax= 5.69D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 2.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-04 0.171D-05 0.288D-03 0.142D-03-0.111D-03-0.119D-03
 Coeff-Com: -0.413D-02-0.270D-01 0.213D-01 0.358D-01-0.742D-02-0.826D-01
 Coeff-Com: -0.195D+00 0.164D+00 0.110D+01
 Coeff:     -0.303D-04 0.171D-05 0.288D-03 0.142D-03-0.111D-03-0.119D-03
 Coeff:     -0.413D-02-0.270D-01 0.213D-01 0.358D-01-0.742D-02-0.826D-01
 Coeff:     -0.195D+00 0.164D+00 0.110D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.73D-07 MaxDP=4.94D-05 DE=-2.99D-08 OVMax= 1.02D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  1.02D+00  3.81D-01  1.06D+00  7.16D-01  9.93D-01
                    CP:  1.54D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.46D+00  1.36D+00  1.59D+00  1.69D+00
 E= -2900.78317537016     Delta-E=       -0.000000024128 Rises=F Damp=F
 DIIS: error= 4.77D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78317537016     IErMin=16 ErrMin= 4.77D-06
 ErrMax= 4.77D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.85D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.298D-04-0.315D-05-0.502D-03 0.151D-03 0.149D-02 0.596D-02
 Coeff-Com:  0.104D-01 0.108D-01-0.643D-01-0.168D-02 0.106D+00 0.843D-01
 Coeff-Com: -0.275D+00-0.677D+00-0.508D-01 0.185D+01
 Coeff:      0.298D-04-0.315D-05-0.502D-03 0.151D-03 0.149D-02 0.596D-02
 Coeff:      0.104D-01 0.108D-01-0.643D-01-0.168D-02 0.106D+00 0.843D-01
 Coeff:     -0.275D+00-0.677D+00-0.508D-01 0.185D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.45D-07 MaxDP=6.16D-05 DE=-2.41D-08 OVMax= 2.14D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.52D-07    CP:  1.02D+00  3.81D-01  1.06D+00  7.16D-01  9.93D-01
                    CP:  1.54D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.48D+00  1.46D+00  2.00D+00  2.85D+00
                    CP:  2.62D+00
 E= -2900.78317540318     Delta-E=       -0.000000033026 Rises=F Damp=F
 DIIS: error= 3.13D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.78317540318     IErMin=17 ErrMin= 3.13D-06
 ErrMax= 3.13D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.38D-09 BMatP= 7.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-04-0.372D-05-0.291D-03-0.159D-03 0.318D-04 0.118D-02
 Coeff-Com:  0.741D-02 0.258D-01-0.312D-01-0.387D-01 0.435D-01 0.848D-01
 Coeff-Com:  0.647D-01-0.296D+00-0.848D+00 0.560D+00 0.143D+01
 Coeff:      0.272D-04-0.372D-05-0.291D-03-0.159D-03 0.318D-04 0.118D-02
 Coeff:      0.741D-02 0.258D-01-0.312D-01-0.387D-01 0.435D-01 0.848D-01
 Coeff:      0.647D-01-0.296D+00-0.848D+00 0.560D+00 0.143D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.14D-07 MaxDP=6.68D-05 DE=-3.30D-08 OVMax= 2.16D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.54D-07    CP:  1.02D+00  3.81D-01  1.06D+00  7.16D-01  9.93D-01
                    CP:  1.55D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.48D+00  1.54D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  2.34D+00
 E= -2900.78317542205     Delta-E=       -0.000000018869 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.78317542205     IErMin=18 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-09 BMatP= 4.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.912D-05 0.691D-06 0.187D-03-0.118D-03-0.861D-03-0.291D-02
 Coeff-Com: -0.228D-02 0.424D-02 0.216D-01-0.178D-01-0.268D-01-0.139D-01
 Coeff-Com:  0.126D+00 0.247D+00-0.166D+00-0.704D+00 0.223D+00 0.131D+01
 Coeff:     -0.912D-05 0.691D-06 0.187D-03-0.118D-03-0.861D-03-0.291D-02
 Coeff:     -0.228D-02 0.424D-02 0.216D-01-0.178D-01-0.268D-01-0.139D-01
 Coeff:      0.126D+00 0.247D+00-0.166D+00-0.704D+00 0.223D+00 0.131D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.87D-07 MaxDP=4.28D-05 DE=-1.89D-08 OVMax= 1.33D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  1.02D+00  3.81D-01  1.06D+00  7.16D-01  9.93D-01
                    CP:  1.55D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  1.47D+00  1.57D+00  2.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.70D+00
 E= -2900.78317542680     Delta-E=       -0.000000004751 Rises=F Damp=F
 DIIS: error= 3.89D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.78317542680     IErMin=19 ErrMin= 3.89D-07
 ErrMax= 3.89D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-10 BMatP= 1.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.853D-05 0.884D-06 0.120D-03 0.141D-04-0.292D-03-0.152D-02
 Coeff-Com: -0.234D-02-0.162D-02 0.133D-01-0.223D-02-0.148D-01-0.176D-01
 Coeff-Com:  0.294D-01 0.135D+00 0.937D-01-0.325D+00-0.211D+00 0.441D+00
 Coeff-Com:  0.864D+00
 Coeff:     -0.853D-05 0.884D-06 0.120D-03 0.141D-04-0.292D-03-0.152D-02
 Coeff:     -0.234D-02-0.162D-02 0.133D-01-0.223D-02-0.148D-01-0.176D-01
 Coeff:      0.294D-01 0.135D+00 0.937D-01-0.325D+00-0.211D+00 0.441D+00
 Coeff:      0.864D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=2.08D-05 DE=-4.75D-09 OVMax= 3.05D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.52D-08    CP:  1.02D+00  3.81D-01  1.06D+00  7.16D-01  9.93D-01
                    CP:  1.55D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  1.46D+00  1.58D+00  2.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.86D+00  1.40D+00
 E= -2900.78317542723     Delta-E=       -0.000000000430 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78317542723     IErMin=20 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.78D-11 BMatP= 2.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.516D-06-0.853D-07-0.155D-04 0.225D-04 0.109D-03 0.311D-03
 Coeff-Com:  0.683D-04-0.128D-02-0.163D-02 0.289D-02 0.284D-02-0.838D-03
 Coeff-Com: -0.207D-01-0.207D-01 0.572D-01 0.741D-01-0.102D+00-0.173D+00
 Coeff-Com:  0.238D+00 0.945D+00
 Coeff:      0.516D-06-0.853D-07-0.155D-04 0.225D-04 0.109D-03 0.311D-03
 Coeff:      0.683D-04-0.128D-02-0.163D-02 0.289D-02 0.284D-02-0.838D-03
 Coeff:     -0.207D-01-0.207D-01 0.572D-01 0.741D-01-0.102D+00-0.173D+00
 Coeff:      0.238D+00 0.945D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.91D-08 MaxDP=6.23D-06 DE=-4.30D-10 OVMax= 6.30D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.78317542727     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 1.46D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78317542727     IErMin=19 ErrMin= 1.30D-07
 ErrMax= 1.46D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.03D-12 BMatP= 3.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-06-0.780D-05-0.262D-05 0.169D-04 0.149D-03 0.205D-03
 Coeff-Com: -0.132D-03-0.106D-02 0.680D-03 0.124D-02 0.553D-03-0.587D-02
 Coeff-Com: -0.120D-01 0.485D-02 0.353D-01-0.842D-03-0.653D-01-0.486D-01
 Coeff-Com:  0.151D+00 0.939D+00
 Coeff:      0.521D-06-0.780D-05-0.262D-05 0.169D-04 0.149D-03 0.205D-03
 Coeff:     -0.132D-03-0.106D-02 0.680D-03 0.124D-02 0.553D-03-0.587D-02
 Coeff:     -0.120D-01 0.485D-02 0.353D-01-0.842D-03-0.653D-01-0.486D-01
 Coeff:      0.151D+00 0.939D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=2.55D-06 DE=-3.91D-11 OVMax= 1.89D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.00D+00
 E= -2900.78317542733     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78317542733     IErMin=18 ErrMin= 1.30D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.75D-12 BMatP= 8.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-05-0.362D-05-0.212D-04-0.900D-04-0.488D-04 0.396D-03
 Coeff-Com:  0.452D-03-0.772D-03-0.835D-03 0.123D-03 0.519D-02 0.472D-02
 Coeff-Com: -0.146D-01-0.188D-01 0.273D-01 0.445D-01-0.608D-01-0.237D+00
 Coeff-Com:  0.211D-01 0.123D+01
 Coeff:      0.311D-05-0.362D-05-0.212D-04-0.900D-04-0.488D-04 0.396D-03
 Coeff:      0.452D-03-0.772D-03-0.835D-03 0.123D-03 0.519D-02 0.472D-02
 Coeff:     -0.146D-01-0.188D-01 0.273D-01 0.445D-01-0.608D-01-0.237D+00
 Coeff:      0.211D-01 0.123D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.83D-09 MaxDP=1.18D-06 DE=-6.37D-11 OVMax= 2.24D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.36D-09    CP:  1.00D+00  1.46D+00
 E= -2900.78317542731     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.78317542733     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.98D-12 BMatP= 4.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-06 0.531D-06-0.239D-04-0.541D-04-0.195D-04 0.278D-03
 Coeff-Com: -0.146D-03-0.497D-03-0.112D-03 0.355D-02 0.749D-02-0.181D-02
 Coeff-Com: -0.241D-01-0.178D-02 0.436D-01 0.437D-01-0.105D+00-0.731D+00
 Coeff-Com:  0.189D-01 0.175D+01
 Coeff:     -0.302D-06 0.531D-06-0.239D-04-0.541D-04-0.195D-04 0.278D-03
 Coeff:     -0.146D-03-0.497D-03-0.112D-03 0.355D-02 0.749D-02-0.181D-02
 Coeff:     -0.241D-01-0.178D-02 0.436D-01 0.437D-01-0.105D+00-0.731D+00
 Coeff:      0.189D-01 0.175D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=1.18D-06 DE= 2.46D-11 OVMax= 3.79D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.99D-09    CP:  1.00D+00  2.16D+00  2.17D+00
 E= -2900.78317542738     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 7.19D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78317542738     IErMin=20 ErrMin= 7.19D-08
 ErrMax= 7.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-12 BMatP= 2.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-05 0.196D-04-0.177D-04-0.288D-03 0.666D-04 0.392D-03
 Coeff-Com:  0.779D-04-0.500D-03-0.160D-02 0.171D-02 0.975D-02 0.312D-03
 Coeff-Com: -0.202D-01-0.112D-01 0.571D-01 0.119D+00-0.247D+00-0.791D+00
 Coeff-Com:  0.498D+00 0.139D+01
 Coeff:      0.208D-05 0.196D-04-0.177D-04-0.288D-03 0.666D-04 0.392D-03
 Coeff:      0.779D-04-0.500D-03-0.160D-02 0.171D-02 0.975D-02 0.312D-03
 Coeff:     -0.202D-01-0.112D-01 0.571D-01 0.119D+00-0.247D+00-0.791D+00
 Coeff:      0.498D+00 0.139D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.34D-06 DE=-7.19D-11 OVMax= 3.63D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.16D-09    CP:  1.00D+00  2.75D+00  3.00D+00  1.68D+00
 E= -2900.78317542735     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 3.32D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.78317542738     IErMin=20 ErrMin= 3.32D-08
 ErrMax= 3.32D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.69D-13 BMatP= 1.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-04 0.220D-04-0.948D-04-0.969D-04 0.190D-03 0.274D-03
 Coeff-Com: -0.166D-03-0.227D-02-0.247D-02 0.501D-02 0.104D-01-0.834D-02
 Coeff-Com: -0.224D-01 0.705D-02 0.931D-01 0.178D+00-0.317D+00-0.470D+00
 Coeff-Com:  0.489D+00 0.104D+01
 Coeff:      0.181D-04 0.220D-04-0.948D-04-0.969D-04 0.190D-03 0.274D-03
 Coeff:     -0.166D-03-0.227D-02-0.247D-02 0.501D-02 0.104D-01-0.834D-02
 Coeff:     -0.224D-01 0.705D-02 0.931D-01 0.178D+00-0.317D+00-0.470D+00
 Coeff:      0.489D+00 0.104D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.89D-09 MaxDP=6.56D-07 DE= 3.46D-11 OVMax= 1.85D-06

 Error on total polarization charges =  0.01361
 SCF Done:  E(UBHandHLYP) =  -2900.78317543     A.U. after   25 cycles
            NFock= 25  Conv=0.69D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896659607042D+03 PE=-1.079408492456D+04 EE= 3.036752067080D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Jun  1 17:17:50 2021, MaxMem=  4294967296 cpu:      8261.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.93119788D+02


 **** Warning!!: The largest beta MO coefficient is  0.92092973D+02

 Leave Link  801 at Tue Jun  1 17:17:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 17:17:52 2021, MaxMem=  4294967296 cpu:        28.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 17:17:52 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     249
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 17:27:47 2021, MaxMem=  4294967296 cpu:      9323.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.70D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.41D+01 4.00D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.01D-01 1.34D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.50D-03 5.10D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.96D-05 7.71D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.31D-07 5.26D-05.
     95 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.70D-09 2.84D-06.
     39 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.42D-11 3.47D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.00D-13 2.21D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.96D-15 2.98D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 2.26D-16 1.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   754 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.93 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 18:18:04 2021, MaxMem=  4294967296 cpu:     48067.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     249
 Leave Link  701 at Tue Jun  1 18:18:19 2021, MaxMem=  4294967296 cpu:       246.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 18:18:19 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 18:25:21 2021, MaxMem=  4294967296 cpu:      6735.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.17809456D+00-3.00559547D+00-1.23350380D+00
 Polarizability= 1.93078390D+02-1.87663498D+00 1.75582491D+02
                -5.61852109D+00 3.66112856D+00 1.62118598D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000022300    0.000127216   -0.000402511
      2        6           0.000406849   -0.000380131   -0.000572456
      3        6          -0.000107984    0.000057470    0.000221555
      4        1           0.000003744    0.000011096    0.000055050
      5        1          -0.000232966   -0.000017860    0.000167638
      6        1          -0.000050652    0.000027722    0.000123284
      7        7          -0.001262042   -0.004608191   -0.000596477
      8        1          -0.000146891   -0.000118321    0.000421178
      9        1          -0.000106737   -0.000599463    0.000468359
     10        1          -0.000051785   -0.000292523    0.000178308
     11        8           0.000027474    0.000018546    0.000470067
     12        1           0.000071942   -0.000034861   -0.000051336
     13        8          -0.000378916   -0.000205006    0.000467927
     14        1          -0.000023863   -0.000110133   -0.000053465
     15        6           0.000035532   -0.000285543    0.000015521
     16        8           0.000318391   -0.001738552   -0.001957668
     17        1          -0.000181260   -0.000210364    0.000623970
     18        1           0.000097378    0.000031019   -0.000115592
     19        1           0.000060356   -0.000051639   -0.000103291
     20        6          -0.000516505    0.000622207    0.000983175
     21        1           0.000057112    0.000514720    0.000172999
     22        7           0.000413762   -0.000000869    0.000080650
     23        6          -0.000729939   -0.000079089    0.000926146
     24        1          -0.001600346    0.001314732    0.000546350
     25        8           0.000558884   -0.000293296   -0.001299239
     26        1           0.000145104   -0.000093265    0.000055084
     27        8           0.002020975    0.004542231   -0.000245760
     28        8          -0.000129650   -0.000062485   -0.000350033
     29       29          -0.000794440    0.000147697   -0.000428700
     30       17           0.000028109   -0.000315600   -0.000091858
     31        1           0.001677640    0.001576384    0.000029768
     32        1           0.000329649    0.000727335    0.000258927
     33        1           0.000021681   -0.000143253    0.000049007
     34        1           0.000061694   -0.000077934   -0.000046578
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004608191 RMS     0.000859755
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 18:25:21 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.038590663 RMS     0.006210303
 Search for a local minimum.
 Step number   8 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .62103D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.70D-05 DEPred=-3.52D-03 R=-1.34D-02
 Trust test=-1.34D-02 RLast= 1.05D+00 DXMaxT set to 3.57D-01
 ITU= -1  0 -1  0  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.43539.
 Iteration  1 RMS(Cart)=  0.09437223 RMS(Int)=  0.01329076
 Iteration  2 RMS(Cart)=  0.04426234 RMS(Int)=  0.00096619
 Iteration  3 RMS(Cart)=  0.00246119 RMS(Int)=  0.00001822
 Iteration  4 RMS(Cart)=  0.00000445 RMS(Int)=  0.00001815
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001815
 ITry= 1 IFail=0 DXMaxC= 7.91D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85689   0.00032   0.00043   0.00000   0.00043   2.85732
    R2        2.46968   0.00026   0.00019   0.00000   0.00019   2.46987
    R3        2.28327  -0.00027  -0.00065   0.00000  -0.00065   2.28262
    R4        2.87318   0.00033  -0.00035   0.00000  -0.00035   2.87284
    R5        2.77944   0.00103   0.00018   0.00000   0.00018   2.77961
    R6        2.05456   0.00007   0.00041   0.00000   0.00041   2.05498
    R7        2.04827  -0.00006  -0.00005   0.00000  -0.00005   2.04822
    R8        2.05031  -0.00007   0.00036   0.00000   0.00036   2.05066
    R9        2.04492   0.00012   0.00005   0.00000   0.00005   2.04497
   R10        1.92558  -0.00064  -0.00390   0.00000  -0.00390   1.92168
   R11        1.90541  -0.00006   0.00012   0.00000   0.00012   1.90553
   R12        3.80257  -0.00185   0.00472   0.00000   0.00472   3.80729
   R13        1.81453   0.00000   0.00001   0.00000   0.00001   1.81454
   R14        2.04714   0.00009  -0.00005   0.00000  -0.00005   2.04709
   R15        2.05024  -0.00013  -0.00020   0.00000  -0.00020   2.05004
   R16        2.04600  -0.00005  -0.00014   0.00000  -0.00014   2.04586
   R17        2.88630  -0.00021   0.00011   0.00000   0.00011   2.88641
   R18        2.29891  -0.00196  -0.00052   0.00000  -0.00052   2.29839
   R19        3.85311   0.00327   0.03267   0.00000   0.03267   3.88578
   R20        1.90855  -0.00057  -0.00034   0.00000  -0.00034   1.90821
   R21        2.84274   0.00606  -0.00069   0.00000  -0.00069   2.84206
   R22        2.45225  -0.00024   0.00068   0.00000   0.00068   2.45293
   R23        1.92277  -0.00030   0.00041   0.00000   0.00041   1.92318
   R24        3.66649  -0.00003  -0.01552   0.00000  -0.01555   3.65094
   R25        4.19676   0.00014  -0.01310   0.00000  -0.01305   4.18371
   R26        2.77269   0.00470   0.00358   0.00000   0.00358   2.77627
   R27        3.80850  -0.00049   0.00096   0.00000   0.00096   3.80945
   R28        2.04748   0.00013   0.00049   0.00000   0.00049   2.04798
   R29        1.81282   0.00157   0.00124   0.00000   0.00124   1.81406
   R30        1.80740  -0.00054  -0.00097   0.00000  -0.00097   1.80643
   R31        1.79949   0.00064   0.00014   0.00000   0.00014   1.79963
   R32        1.81083  -0.00013   0.00007   0.00000   0.00002   1.81085
   R33        1.80016   0.00009  -0.00006   0.00000  -0.00006   1.80009
   R34        4.38674   0.00029  -0.00675   0.00000  -0.00675   4.37999
    A1        1.98788   0.00029  -0.00066   0.00000  -0.00066   1.98722
    A2        2.14588   0.00045   0.00076   0.00000   0.00076   2.14664
    A3        2.14865  -0.00074  -0.00015   0.00000  -0.00015   2.14850
    A4        1.98812  -0.00059   0.00024   0.00000   0.00025   1.98836
    A5        1.89015   0.00029   0.00238   0.00000   0.00238   1.89254
    A6        1.82184  -0.00009  -0.00235   0.00000  -0.00235   1.81949
    A7        1.97100   0.00047  -0.00003   0.00000  -0.00003   1.97098
    A8        1.90807  -0.00005  -0.00026   0.00000  -0.00026   1.90781
    A9        1.87572  -0.00005  -0.00021   0.00000  -0.00022   1.87550
   A10        1.90556   0.00003   0.00053   0.00000   0.00053   1.90609
   A11        1.93732   0.00026  -0.00003   0.00000  -0.00003   1.93729
   A12        1.93210  -0.00007  -0.00012   0.00000  -0.00012   1.93198
   A13        1.89499  -0.00005   0.00062   0.00000   0.00062   1.89561
   A14        1.89381   0.00000   0.00013   0.00000   0.00013   1.89394
   A15        1.89919  -0.00018  -0.00111   0.00000  -0.00111   1.89808
   A16        1.92028   0.00028   0.01192   0.00000   0.01190   1.93218
   A17        1.89669   0.00003   0.00031   0.00000   0.00033   1.89703
   A18        1.96384  -0.00127   0.00535   0.00000   0.00538   1.96922
   A19        1.86018   0.00016  -0.01324   0.00000  -0.01325   1.84693
   A20        1.93390   0.00039  -0.01182   0.00000  -0.01179   1.92212
   A21        1.88529   0.00049   0.00633   0.00000   0.00637   1.89166
   A22        1.92336  -0.00017  -0.00077   0.00000  -0.00077   1.92259
   A23        1.89996   0.00007   0.00015   0.00000   0.00015   1.90012
   A24        1.89344   0.00007   0.00051   0.00000   0.00051   1.89394
   A25        1.90653  -0.00008  -0.00022   0.00000  -0.00022   1.90630
   A26        1.90367   0.00011  -0.00002   0.00000  -0.00002   1.90365
   A27        1.93307  -0.00008  -0.00006   0.00000  -0.00006   1.93300
   A28        1.92655  -0.00009  -0.00033   0.00000  -0.00033   1.92622
   A29        2.47300  -0.03859  -0.06523   0.00000  -0.06523   2.40777
   A30        2.13442   0.03344   0.00222   0.00000   0.00223   2.13665
   A31        2.16143  -0.01941  -0.00569   0.00000  -0.00568   2.15575
   A32        1.98665  -0.01398   0.00321   0.00000   0.00322   1.98987
   A33        2.78650  -0.00004   0.00885   0.00000   0.00889   2.79540
   A34        2.36932   0.00000   0.00432   0.00000   0.00424   2.37356
   A35        1.85306   0.00312  -0.00074   0.00000  -0.00074   1.85231
   A36        1.92159  -0.00332   0.00122   0.00000   0.00123   1.92282
   A37        1.85271  -0.00240  -0.00332   0.00000  -0.00332   1.84939
   A38        1.93931  -0.00783  -0.00337   0.00000  -0.00337   1.93594
   A39        1.90288  -0.01212   0.00940   0.00000   0.00940   1.91228
   A40        1.98761   0.02160  -0.00300   0.00000  -0.00300   1.98461
   A41        1.90389  -0.00469   0.00085   0.00000   0.00085   1.90475
   A42        1.94267  -0.00972  -0.00216   0.00000  -0.00215   1.94051
   A43        1.91314   0.00537  -0.00151   0.00000  -0.00151   1.91163
   A44        1.87875   0.02132   0.00046   0.00000   0.00046   1.87921
   A45        1.88597  -0.00835   0.00186   0.00000   0.00186   1.88783
   A46        1.93796  -0.00378   0.00066   0.00000   0.00066   1.93863
   A47        1.95352  -0.00152  -0.00615   0.00000  -0.00615   1.94737
   A48        1.86556  -0.00072  -0.00605   0.00000  -0.00605   1.85952
   A49        2.25604  -0.00009   0.00508   0.00000   0.00507   2.26111
   A50        1.85550  -0.00002   0.00209   0.00000   0.00217   1.85768
   A51        1.60640  -0.00652   0.00137   0.00000   0.00137   1.60777
   A52        1.62517  -0.00728   0.00986   0.00000   0.00986   1.63503
   A53        2.48545   0.01069  -0.01447   0.00000  -0.01447   2.47098
   A54        3.23158  -0.01380   0.01123   0.00000   0.01123   3.24280
   A55        3.08549   0.01342  -0.02165   0.00000  -0.02165   3.06384
    D1        0.69650  -0.00033  -0.00281   0.00000  -0.00281   0.69370
    D2        2.90518   0.00009  -0.00075   0.00000  -0.00075   2.90443
    D3       -1.38339   0.00012  -0.00110   0.00000  -0.00110  -1.38449
    D4       -2.48641  -0.00043  -0.00418   0.00000  -0.00418  -2.49059
    D5       -0.27773  -0.00002  -0.00212   0.00000  -0.00212  -0.27986
    D6        1.71688   0.00001  -0.00247   0.00000  -0.00247   1.71441
    D7        3.08201  -0.00006   0.00150   0.00000   0.00150   3.08351
    D8       -0.01818   0.00001   0.00284   0.00000   0.00284  -0.01534
    D9       -3.11431   0.00029   0.00334   0.00000   0.00334  -3.11096
   D10        1.08048   0.00017   0.00226   0.00000   0.00226   1.08275
   D11       -1.03059   0.00027   0.00377   0.00000   0.00377  -1.02682
   D12        1.00315  -0.00002  -0.00009   0.00000  -0.00009   1.00306
   D13       -1.08525  -0.00014  -0.00117   0.00000  -0.00117  -1.08641
   D14        3.08687  -0.00003   0.00034   0.00000   0.00034   3.08721
   D15       -1.08409  -0.00022   0.00038   0.00000   0.00038  -1.08370
   D16        3.11070  -0.00034  -0.00070   0.00000  -0.00070   3.11000
   D17        0.99963  -0.00024   0.00081   0.00000   0.00081   1.00044
   D18       -1.61841   0.00020  -0.01547   0.00000  -0.01545  -1.63386
   D19        2.63419  -0.00017  -0.00633   0.00000  -0.00634   2.62785
   D20        0.54718   0.00000  -0.01794   0.00000  -0.01794   0.52924
   D21        0.60016   0.00000  -0.01330   0.00000  -0.01328   0.58688
   D22       -1.43042  -0.00037  -0.00416   0.00000  -0.00417  -1.43459
   D23        2.76575  -0.00020  -0.01576   0.00000  -0.01577   2.74998
   D24        2.70594   0.00019  -0.01379   0.00000  -0.01377   2.69218
   D25        0.67536  -0.00018  -0.00465   0.00000  -0.00466   0.67070
   D26       -1.41165  -0.00001  -0.01625   0.00000  -0.01626  -1.42791
   D27        1.38828  -0.00036   0.02697   0.00000   0.02692   1.41520
   D28       -2.73687  -0.00062   0.03748   0.00000   0.03752  -2.69935
   D29       -0.70534   0.00007   0.01884   0.00000   0.01885  -0.68649
   D30       -3.08873   0.00902   0.00324   0.00000   0.00324  -3.08548
   D31        1.12391  -0.00840   0.00345   0.00000   0.00344   1.12735
   D32       -1.02691  -0.00073   0.00512   0.00000   0.00512  -1.02179
   D33        1.10193   0.00903   0.00324   0.00000   0.00324   1.10517
   D34       -0.96862  -0.00839   0.00344   0.00000   0.00344  -0.96518
   D35       -3.11944  -0.00072   0.00511   0.00000   0.00511  -3.11433
   D36       -1.00825   0.00901   0.00353   0.00000   0.00353  -1.00472
   D37       -3.07880  -0.00842   0.00373   0.00000   0.00373  -3.07507
   D38        1.05357  -0.00074   0.00540   0.00000   0.00540   1.05897
   D39        3.06745   0.00158   0.29967   0.00000   0.29966  -2.91608
   D40       -0.03202   0.00016   0.30617   0.00000   0.30618   0.27416
   D41        2.92556  -0.00119  -0.02479   0.00000  -0.02479   2.90077
   D42       -1.78273  -0.00104  -0.01970   0.00000  -0.01971  -1.80244
   D43        0.32735  -0.00281  -0.02153   0.00000  -0.02154   0.30581
   D44        2.42165  -0.00001  -0.01944   0.00000  -0.01945   2.40220
   D45        1.32062  -0.00001  -0.02586   0.00000  -0.02586   1.29476
   D46       -2.85249  -0.00178  -0.02770   0.00000  -0.02769  -2.88017
   D47       -0.75819   0.00102  -0.02561   0.00000  -0.02560  -0.78379
   D48       -0.03638   0.00219   0.01920   0.00000   0.01918  -0.01720
   D49       -3.13905  -0.00018   0.02520   0.00000   0.02521  -3.11384
   D50       -1.76967   0.00031  -0.00415   0.00000  -0.00419  -1.77386
   D51        2.42427   0.00675  -0.00332   0.00000  -0.00336   2.42091
   D52        0.21965  -0.00659  -0.00393   0.00000  -0.00398   0.21567
   D53       -1.45849   0.00022  -0.01742   0.00000  -0.01737  -1.47586
   D54        2.73544   0.00666  -0.01659   0.00000  -0.01654   2.71890
   D55        0.53082  -0.00668  -0.01720   0.00000  -0.01716   0.51366
   D56        2.52188  -0.00003  -0.02139   0.00000  -0.02146   2.50042
   D57       -2.55474   0.00258  -0.00219   0.00000  -0.00219  -2.55693
   D58        1.64287   0.00062  -0.00226   0.00000  -0.00226   1.64061
   D59       -0.41818  -0.00003  -0.00517   0.00000  -0.00517  -0.42335
   D60       -0.50681  -0.00042  -0.00440   0.00000  -0.00440  -0.51121
   D61       -2.59238  -0.00238  -0.00447   0.00000  -0.00447  -2.59685
   D62        1.62976  -0.00303  -0.00738   0.00000  -0.00738   1.62238
   D63        1.65015  -0.00635   0.00317   0.00000   0.00317   1.65332
   D64       -0.43542  -0.00831   0.00311   0.00000   0.00311  -0.43232
   D65       -2.49647  -0.00896   0.00019   0.00000   0.00019  -2.49628
   D66        1.10516  -0.00388   0.04657   0.00000   0.04658   1.15174
   D67       -0.88438  -0.00058   0.04471   0.00000   0.04471  -0.83967
   D68       -3.06096   0.00343   0.04402   0.00000   0.04401  -3.01695
   D69        2.66821   0.00064   0.02025   0.00000   0.02025   2.68846
   D70        2.31933  -0.00004   0.00665   0.00000   0.00669   2.32602
         Item               Value     Threshold  Converged?
 Maximum Force            0.038591     0.000450     NO 
 RMS     Force            0.006210     0.000300     NO 
 Maximum Displacement     0.791374     0.001800     NO 
 RMS     Displacement     0.124517     0.001200     NO 
 Predicted change in Energy=-2.949412D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 18:25:23 2021, MaxMem=  4294967296 cpu:        21.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.937211    0.229787    1.320024
      2          6           0       -2.610890    0.507412   -0.004857
      3          6           0       -3.612690    1.649989    0.040362
      4          1           0       -4.070040    1.762152   -0.935870
      5          1           0       -3.126247    2.583444    0.304212
      6          1           0       -4.391728    1.447132    0.763546
      7          7           0       -1.569010    0.698850   -1.025350
      8          1           0       -3.131363   -0.418082   -0.239613
      9          1           0       -1.343286    1.685049   -1.128136
     10          1           0       -1.933810    0.405771   -1.918562
     11          8           0       -2.737738    0.319667    2.349257
     12          1           0       -2.269936    0.083601    3.153895
     13          8           0       -0.776480   -0.091253    1.413205
     14          1           0        3.158684   -1.657528    2.075641
     15          6           0        2.803881   -0.647968    1.907158
     16          8           0        1.317529    1.380826   -0.225781
     17          1           0        2.275742   -1.418422   -1.242296
     18          1           0        1.793374   -0.562360    2.292400
     19          1           0        3.446875    0.036740    2.445494
     20          6           0        2.422282    1.081759    0.185752
     21          1           0        1.783653   -2.099027    0.143705
     22          7           0        1.904815   -1.205223   -0.327630
     23          6           0        2.839937   -0.345463    0.410425
     24          1           0        3.012052    2.852519    0.384323
     25          8           0        3.323564    1.954512    0.518743
     26          1           0        3.852017   -0.463431    0.041267
     27          8           0       -0.427274    3.302859   -1.443718
     28          8           0        0.924186   -3.674134    0.859907
     29         29           0        0.102690   -0.358931   -0.643689
     30         17           0       -0.819819   -2.296239   -1.520021
     31          1           0        0.367008    3.040423   -0.981086
     32          1           0       -0.589687    4.211569   -1.209661
     33          1           0        0.220963   -3.665935    0.209002
     34          1           0        1.241057   -4.571417    0.903079
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512028   0.000000
     3  C    2.541995   1.520240   0.000000
     4  H    3.462103   2.137820   1.083872   0.000000
     5  H    2.825842   2.161256   1.085164   1.761553   0.000000
     6  H    2.795755   2.155203   1.082149   1.758049   1.761714
     7  N    2.419994   1.470908   2.493399   2.719149   2.782880
     8  H    2.068381   1.087447   2.141724   2.473723   3.050398
     9  H    2.909299   2.062863   2.552805   2.734612   2.457170
    10  H    3.243365   2.032494   2.864280   2.714577   3.332400
    11  O    1.306998   2.364993   2.804692   3.827252   3.075360
    12  H    1.869535   3.205243   3.735057   4.773268   3.886281
    13  O    1.207910   2.394652   3.600099   4.449809   3.728978
    14  H    5.486444   6.504108   7.805994   8.545049   7.786152
    15  C    4.857277   5.857513   7.066677   7.819353   6.941029
    16  O    3.782557   4.030402   4.944729   5.447526   4.634041
    17  H    5.199139   5.396227   6.762691   7.104850   6.898413
    18  H    3.935769   5.081274   6.260327   7.085528   6.168602
    19  H    5.503847   6.551509   7.630510   8.421085   7.367274
    20  C    4.584497   5.069421   6.063408   6.623535   5.749371
    21  H    4.544440   5.111517   6.571630   7.095062   6.786635
    22  N    4.419862   4.840341   6.223385   6.698818   6.329677
    23  C    4.896879   5.532754   6.764257   7.348628   6.647190
    24  H    5.678861   6.104791   6.741780   7.286140   6.144716
    25  O    5.593968   6.130742   6.959396   7.537790   6.483952
    26  H    5.969165   6.535582   7.758118   8.286555   7.618974
    27  O    4.400222   3.827927   3.883471   3.987660   3.295038
    28  O    4.862089   5.543457   7.042812   7.597389   7.474764
    29  Cu   2.892050   2.919276   4.278754   4.689993   4.470137
    30  Cl   3.961721   3.655697   5.080123   5.232180   5.697258
    31  H    4.301651   4.029521   4.337586   4.617728   3.750153
    32  H    4.906090   4.388348   4.154852   4.264676   3.372942
    33  H    4.590069   5.047965   6.556248   7.013384   7.089966
    34  H    5.772936   6.438661   7.937823   8.467797   8.403810
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.424590   0.000000
     8  H    2.464522   2.075058   0.000000
     9  H    3.595562   1.016910   2.899975   0.000000
    10  H    3.784111   1.008365   2.220751   1.615563   0.000000
    11  O    2.553691   3.591334   2.720563   3.987609   4.343730
    12  H    3.474908   4.282046   3.536897   4.664666   5.093779
    13  O    3.982298   2.683080   2.895531   3.151973   3.561897
    14  H    8.268568   6.125337   6.816254   6.457920   6.792963
    15  C    7.581167   5.434676   6.315742   5.644021   6.179985
    16  O    5.794720   3.071891   4.798844   2.826081   3.793079
    17  H    7.529273   4.394544   5.589529   4.768849   4.637385
    18  H    6.680639   4.889146   5.539399   5.156506   5.706258
    19  H    8.140138   6.135491   7.119682   6.199467   6.937790
    20  C    6.848217   4.188532   5.768313   4.033579   4.884735
    21  H    7.148061   4.520526   5.208637   5.070952   4.934216
    22  N    6.918967   4.022408   5.098081   4.420932   4.456614
    23  C    7.458892   4.752983   6.007017   4.897907   5.364437
    24  H    7.545521   5.254674   6.987680   4.755994   5.979248
    25  O    7.735831   5.281874   6.918843   4.956239   5.998252
    26  H    8.493013   5.645892   6.989173   5.742355   6.170270
    27  O    4.902309   2.873928   4.754721   1.885731   3.299734
    28  O    7.382113   5.375241   5.315854   6.149357   5.703828
    29  Cu   5.044003   2.014732   3.259736   2.550174   2.521389
    30  Cl   5.655621   3.126747   3.241938   4.034631   2.949690
    31  H    5.312992   3.038600   4.974901   2.187182   3.621327
    32  H    5.098154   3.651334   5.369803   2.637776   4.097964
    33  H    6.908537   4.876369   4.689125   5.733048   5.074284
    34  H    8.244433   6.276227   6.137915   7.067392   6.543228
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960212   0.000000
    13  O    2.211692   2.300214   0.000000
    14  H    6.225107   5.802075   4.286905   0.000000
    15  C    5.642811   5.275715   3.656899   1.083273   0.000000
    16  O    4.919560   5.096559   3.039436   4.232965   3.297678
    17  H    6.407432   6.499673   4.257831   3.441724   3.285056
    18  H    4.616512   4.203562   2.756643   1.763646   1.084834
    19  H    6.191829   5.760725   4.349567   1.757949   1.082622
    20  C    5.646888   5.641197   3.621419   3.408468   2.469982
    21  H    5.581892   5.500609   3.492430   2.412055   2.501241
    22  N    5.571743   5.586648   3.385378   2.748178   2.472475
    23  C    5.942384   5.815628   3.761471   2.143842   1.527423
    24  H    6.583038   6.575472   4.906870   4.818981   3.823058
    25  O    6.539333   6.459998   4.668574   3.936743   2.995108
    26  H    7.026018   6.889558   4.841871   2.458710   2.148067
    27  O    5.350173   5.907375   4.450164   7.060483   6.105553
    28  O    5.619457   5.439244   4.004428   3.246182   3.713175
    29  Cu   4.181657   4.499648   2.252866   4.291877   3.726499
    30  Cl   5.049029   5.441688   3.669831   5.400484   5.252957
    31  H    5.304069   5.726634   4.104582   6.261612   5.280581
    32  H    5.694465   6.237306   5.042678   7.699987   6.696714
    33  H    5.405518   5.379218   3.901711   4.018488   4.320107
    34  H    6.468767   6.249995   4.939894   3.680074   4.340973
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.128461   0.000000
    18  H    3.216153   3.668732   0.000000
    19  H    3.671020   4.133865   1.765339   0.000000
    20  C    1.216257   2.883002   2.745290   2.692264   0.000000
    21  H    3.530321   1.620608   2.641653   3.553313   3.244535
    22  N    2.653852   1.009779   2.700047   3.407438   2.400337
    23  C    2.388003   2.049645   2.164294   2.157767   1.503953
    24  H    2.325836   4.629145   4.097235   3.516548   1.876926
    25  O    2.215312   3.946629   3.438312   2.721291   1.298033
    26  H    3.145827   2.245926   3.052114   2.488899   2.110125
    27  O    2.867389   5.444021   5.816338   6.387686   3.963387
    28  O    5.185177   3.366630   3.534213   4.759058   5.031630
    29  Cu   2.162692   2.490583   3.394174   4.569811   2.853781
    30  Cl   4.445686   3.229580   4.936565   6.274773   4.983147
    31  H    2.056268   4.857242   5.072503   5.499922   3.069533
    32  H    3.552267   6.317322   6.382305   6.861719   4.562330
    33  H    5.182788   3.373380   4.055268   5.396128   5.233253
    34  H    6.058826   3.951529   4.278762   5.336645   5.819643
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017704   0.000000
    23  C    2.064428   1.469138   0.000000
    24  H    5.107315   4.265925   3.202716   0.000000
    25  O    4.352373   3.565546   2.352767   0.959960   0.000000
    26  H    2.638900   2.116113   1.083743   3.437841   2.520654
    27  O    6.048842   5.196835   5.236675   3.920906   4.442756
    28  O    1.931992   2.909880   3.866806   6.868957   6.128219
    29  Cu   2.544319   2.015876   2.933233   4.453605   4.132468
    30  Cl   3.095956   3.167924   4.574490   6.694734   6.276390
    31  H    5.448485   4.562605   4.417681   2.982601   3.488540
    32  H    6.876625   6.028446   5.929042   4.166573   4.836861
    33  H    2.213926   3.029593   4.233808   7.093036   6.427402
    34  H    2.642683   3.645063   4.545087   7.649860   6.860925
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.890879   0.000000
    28  O    4.421649   7.470715   0.000000
    29  Cu   3.812812   3.785448   3.731787   0.000000
    30  Cl   5.255744   5.613361   3.256410   2.317789   0.000000
    31  H    5.046532   0.955921   6.984625   3.426267   5.493539
    32  H    6.568804   0.952321   8.292120   4.657164   6.519268
    33  H    4.844452   7.191369   0.958263   3.417213   2.439019
    34  H    4.943215   8.384212   0.952569   4.629623   3.910889
                   31         32         33         34
    31  H    0.000000
    32  H    1.529410   0.000000
    33  H    6.812699   8.045174   0.000000
    34  H    7.890130   9.217166   1.530436   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 6.61D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.848995    0.330748   -1.454663
      2          6           0       -2.675968    0.269159   -0.190325
      3          6           0       -3.971880   -0.511692   -0.338692
      4          1           0       -4.515981   -0.481062    0.598215
      5          1           0       -3.774438   -1.548542   -0.590764
      6          1           0       -4.593293   -0.078110   -1.111285
      7          7           0       -1.824670   -0.234827    0.898188
      8          1           0       -2.905880    1.308928    0.030044
      9          1           0       -1.919244   -1.243048    0.991202
     10          1           0       -2.150860    0.153467    1.769754
     11          8           0       -2.556347    0.493055   -2.541655
     12          1           0       -1.977849    0.576716   -3.303461
     13          8           0       -0.642100    0.281231   -1.454286
     14          1           0        3.622246    0.569205   -1.785912
     15          6           0        2.964429   -0.283687   -1.670439
     16          8           0        0.769163   -1.765689    0.294034
     17          1           0        2.453679    0.602999    1.451181
     18          1           0        2.009082   -0.054754   -2.130619
     19          1           0        3.407653   -1.130931   -2.178180
     20          6           0        1.940936   -1.818128   -0.027648
     21          1           0        2.301821    1.405307    0.051320
     22          7           0        2.107575    0.516068    0.506561
     23          6           0        2.790181   -0.586727   -0.183555
     24          1           0        1.975961   -3.683880   -0.229125
     25          8           0        2.556013   -2.924020   -0.316738
     26          1           0        3.758142   -0.785292    0.261556
     27          8           0       -1.567817   -3.064466    1.330192
     28          8           0        2.022137    3.169838   -0.684071
     29         29           0        0.114359    0.261340    0.667689
     30         17           0       -0.238298    2.385697    1.524947
     31          1           0       -0.697941   -3.056580    0.933911
     32          1           0       -1.981011   -3.879175    1.061055
     33          1           0        1.301631    3.375593   -0.086741
     34          1           0        2.599972    3.927123   -0.680339
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4108194      0.3267011      0.2542719
 Leave Link  202 at Tue Jun  1 18:25:23 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1955.6231350427 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2609
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     161
 GePol: Fraction of low-weight points (<1% of avg)   =       6.17%
 GePol: Cavity surface area                          =    340.328 Ang**2
 GePol: Cavity volume                                =    358.550 Ang**3
 Leave Link  301 at Tue Jun  1 18:25:23 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  5.82D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   533   533   533   533   533 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 18:25:24 2021, MaxMem=  4294967296 cpu:        12.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 18:25:24 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999714   -0.008032    0.000170   -0.022515 Ang=  -2.74 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999711    0.003018    0.002267    0.023757 Ang=   2.76 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.65D-01
 Max alpha theta=  7.450 degrees.
 Max  beta theta=  7.450 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Tue Jun  1 18:25:26 2021, MaxMem=  4294967296 cpu:        27.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20420643.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2600.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.72D-15 for   2316    257.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2600.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.74D-12 for   2408   2401.
 E= -2900.78350996018    
 DIIS: error= 9.00D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.78350996018     IErMin= 1 ErrMin= 9.00D-04
 ErrMax= 9.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 2.48D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.00D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   308.655 Goal=   None    Shift=    0.000
 Gap=   325.420 Goal=   None    Shift=    0.000
 RMSDP=1.03D-03 MaxDP=1.70D-01              OVMax= 8.09D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.94D-04    CP:  1.03D+00
 E= -2900.78401856686     Delta-E=       -0.000508606670 Rises=F Damp=F
 DIIS: error= 6.00D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.78401856686     IErMin= 2 ErrMin= 6.00D-04
 ErrMax= 6.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-04 BMatP= 2.48D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.00D-03
 Coeff-Com:  0.294D+00 0.706D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.292D+00 0.708D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.54D-05 MaxDP=1.52D-02 DE=-5.09D-04 OVMax= 3.00D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.91D-05    CP:  1.03D+00  9.85D-01
 E= -2900.78410617215     Delta-E=       -0.000087605297 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.78410617215     IErMin= 3 ErrMin= 2.94D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 7.02D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
 Coeff-Com: -0.720D-02 0.319D+00 0.689D+00
 Coeff-En:   0.000D+00 0.142D+00 0.858D+00
 Coeff:     -0.718D-02 0.318D+00 0.689D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.23D-05 MaxDP=1.16D-02 DE=-8.76D-05 OVMax= 1.67D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.09D-05    CP:  1.03D+00  1.02D+00  8.30D-01
 E= -2900.78413443283     Delta-E=       -0.000028260678 Rises=F Damp=F
 DIIS: error= 2.75D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78413443283     IErMin= 4 ErrMin= 2.75D-05
 ErrMax= 2.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 1.68D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-01 0.363D-01 0.160D+00 0.817D+00
 Coeff:     -0.131D-01 0.363D-01 0.160D+00 0.817D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.17D-06 MaxDP=7.45D-04 DE=-2.83D-05 OVMax= 1.78D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.82D-06    CP:  1.03D+00  1.02D+00  8.43D-01  1.03D+00
 E= -2900.78413490970     Delta-E=       -0.000000476865 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78413490970     IErMin= 5 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 2.89D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.673D-02 0.199D-02 0.513D-01 0.438D+00 0.515D+00
 Coeff:     -0.673D-02 0.199D-02 0.513D-01 0.438D+00 0.515D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=1.61D-04 DE=-4.77D-07 OVMax= 9.81D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  1.03D+00  1.02D+00  8.43D-01  1.06D+00  9.28D-01
 E= -2900.78413505392     Delta-E=       -0.000000144223 Rises=F Damp=F
 DIIS: error= 7.41D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78413505392     IErMin= 6 ErrMin= 7.41D-06
 ErrMax= 7.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.395D-03-0.818D-02-0.169D-01-0.320D-01 0.203D+00 0.853D+00
 Coeff:      0.395D-03-0.818D-02-0.169D-01-0.320D-01 0.203D+00 0.853D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.91D-07 MaxDP=1.01D-04 DE=-1.44D-07 OVMax= 1.23D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.04D-07    CP:  1.03D+00  1.02D+00  8.41D-01  1.09D+00  9.83D-01
                    CP:  1.02D+00
 E= -2900.78413509059     Delta-E=       -0.000000036668 Rises=F Damp=F
 DIIS: error= 6.31D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78413509059     IErMin= 7 ErrMin= 6.31D-06
 ErrMax= 6.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.753D-03-0.501D-02-0.140D-01-0.529D-01 0.772D-01 0.496D+00
 Coeff-Com:  0.498D+00
 Coeff:      0.753D-03-0.501D-02-0.140D-01-0.529D-01 0.772D-01 0.496D+00
 Coeff:      0.498D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.85D-07 MaxDP=6.52D-05 DE=-3.67D-08 OVMax= 6.31D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.27D-07    CP:  1.03D+00  1.02D+00  8.42D-01  1.09D+00  1.01D+00
                    CP:  1.06D+00  9.21D-01
 E= -2900.78413510597     Delta-E=       -0.000000015383 Rises=F Damp=F
 DIIS: error= 5.58D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78413510597     IErMin= 8 ErrMin= 5.58D-06
 ErrMax= 5.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 3.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-03 0.272D-02 0.538D-02 0.102D-01-0.682D-01-0.291D+00
 Coeff-Com: -0.143D-01 0.136D+01
 Coeff:     -0.106D-03 0.272D-02 0.538D-02 0.102D-01-0.682D-01-0.291D+00
 Coeff:     -0.143D-01 0.136D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.87D-07 MaxDP=2.47D-05 DE=-1.54D-08 OVMax= 1.57D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.33D-07    CP:  1.03D+00  1.02D+00  8.42D-01  1.09D+00  1.01D+00
                    CP:  1.16D+00  1.12D+00  2.07D+00
 E= -2900.78413513294     Delta-E=       -0.000000026971 Rises=F Damp=F
 DIIS: error= 4.65D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78413513294     IErMin= 9 ErrMin= 4.65D-06
 ErrMax= 4.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.636D-03 0.478D-02 0.127D-01 0.452D-01-0.773D-01-0.481D+00
 Coeff-Com: -0.385D+00 0.249D+00 0.163D+01
 Coeff:     -0.636D-03 0.478D-02 0.127D-01 0.452D-01-0.773D-01-0.481D+00
 Coeff:     -0.385D+00 0.249D+00 0.163D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.57D-07 MaxDP=6.86D-05 DE=-2.70D-08 OVMax= 2.63D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.79D-07    CP:  1.03D+00  1.02D+00  8.41D-01  1.09D+00  9.93D-01
                    CP:  1.23D+00  1.59D+00  3.00D+00  2.25D+00
 E= -2900.78413516630     Delta-E=       -0.000000033359 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78413516630     IErMin=10 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-09 BMatP= 8.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-03-0.410D-03 0.731D-03 0.977D-02 0.301D-01 0.707D-01
 Coeff-Com: -0.139D+00-0.127D+01 0.726D+00 0.157D+01
 Coeff:     -0.192D-03-0.410D-03 0.731D-03 0.977D-02 0.301D-01 0.707D-01
 Coeff:     -0.139D+00-0.127D+01 0.726D+00 0.157D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.22D-07 MaxDP=5.40D-05 DE=-3.34D-08 OVMax= 3.49D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.19D-07    CP:  1.03D+00  1.02D+00  8.41D-01  1.08D+00  9.76D-01
                    CP:  1.30D+00  2.06D+00  3.00D+00  3.00D+00  2.76D+00
 E= -2900.78413518812     Delta-E=       -0.000000021816 Rises=F Damp=F
 DIIS: error= 7.99D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78413518812     IErMin=11 ErrMin= 7.99D-07
 ErrMax= 7.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-10 BMatP= 3.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.836D-04-0.124D-02-0.268D-02-0.674D-02 0.240D-01 0.140D+00
 Coeff-Com:  0.228D-01-0.427D+00-0.162D+00 0.505D+00 0.907D+00
 Coeff:      0.836D-04-0.124D-02-0.268D-02-0.674D-02 0.240D-01 0.140D+00
 Coeff:      0.228D-01-0.427D+00-0.162D+00 0.505D+00 0.907D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=1.47D-05 DE=-2.18D-08 OVMax= 8.56D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.03D+00  1.02D+00  8.41D-01  1.08D+00  9.70D-01
                    CP:  1.34D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00
 E= -2900.78413518943     Delta-E=       -0.000000001317 Rises=F Damp=F
 DIIS: error= 3.92D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78413518943     IErMin=12 ErrMin= 3.92D-07
 ErrMax= 3.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-11 BMatP= 6.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-04-0.227D-03-0.685D-03-0.233D-02 0.687D-03 0.216D-01
 Coeff-Com:  0.208D-01 0.846D-01-0.142D+00-0.991D-01 0.206D+00 0.911D+00
 Coeff:      0.420D-04-0.227D-03-0.685D-03-0.233D-02 0.687D-03 0.216D-01
 Coeff:      0.208D-01 0.846D-01-0.142D+00-0.991D-01 0.206D+00 0.911D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.40D-08 MaxDP=1.13D-05 DE=-1.32D-09 OVMax= 1.24D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.01D-08    CP:  1.03D+00  1.02D+00  8.41D-01  1.08D+00  9.70D-01
                    CP:  1.34D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.39D+00  1.30D+00
 E= -2900.78413518959     Delta-E=       -0.000000000153 Rises=F Damp=F
 DIIS: error= 2.94D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78413518959     IErMin=13 ErrMin= 2.94D-07
 ErrMax= 2.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-11 BMatP= 9.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.709D-05 0.204D-03 0.397D-03 0.902D-03-0.505D-02-0.253D-01
 Coeff-Com:  0.819D-03 0.107D+00 0.464D-02-0.127D+00-0.157D+00 0.193D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.709D-05 0.204D-03 0.397D-03 0.902D-03-0.505D-02-0.253D-01
 Coeff:      0.819D-03 0.107D+00 0.464D-02-0.127D+00-0.157D+00 0.193D+00
 Coeff:      0.101D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=3.90D-06 DE=-1.53D-10 OVMax= 7.14D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.03D+00  1.02D+00  8.41D-01  1.08D+00  9.69D-01
                    CP:  1.34D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.42D+00  1.36D+00
 E= -2900.78413518961     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 2.40D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78413518961     IErMin=14 ErrMin= 2.40D-07
 ErrMax= 2.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 3.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-04 0.860D-04 0.225D-03 0.649D-03-0.112D-02-0.779D-02
 Coeff-Com: -0.721D-02-0.583D-02 0.351D-01 0.113D-01-0.744D-01-0.212D+00
 Coeff-Com:  0.130D+00 0.113D+01
 Coeff:     -0.116D-04 0.860D-04 0.225D-03 0.649D-03-0.112D-02-0.779D-02
 Coeff:     -0.721D-02-0.583D-02 0.351D-01 0.113D-01-0.744D-01-0.212D+00
 Coeff:      0.130D+00 0.113D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.97D-08 MaxDP=3.33D-06 DE=-2.18D-11 OVMax= 5.85D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.03D+00  1.02D+00  8.41D-01  1.08D+00  9.69D-01
                    CP:  1.35D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00  1.46D+00  1.64D+00  1.55D+00
 E= -2900.78413518965     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 2.06D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78413518965     IErMin=15 ErrMin= 2.06D-07
 ErrMax= 2.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 2.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-05-0.165D-03-0.299D-03-0.664D-03 0.457D-02 0.222D-01
 Coeff-Com: -0.430D-02-0.107D+00 0.722D-02 0.129D+00 0.134D+00-0.274D+00
 Coeff-Com: -0.956D+00 0.451D+00 0.159D+01
 Coeff:      0.223D-05-0.165D-03-0.299D-03-0.664D-03 0.457D-02 0.222D-01
 Coeff:     -0.430D-02-0.107D+00 0.722D-02 0.129D+00 0.134D+00-0.274D+00
 Coeff:     -0.956D+00 0.451D+00 0.159D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.37D-08 MaxDP=2.78D-06 DE=-4.00D-11 OVMax= 1.05D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.03D+00  1.02D+00  8.41D-01  1.08D+00  9.69D-01
                    CP:  1.35D+00  2.09D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00  1.51D+00  1.91D+00  2.79D+00  2.52D+00
 E= -2900.78413518980     Delta-E=       -0.000000000148 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78413518980     IErMin=16 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-12 BMatP= 1.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04-0.153D-03-0.332D-03-0.832D-03 0.360D-02 0.162D-01
 Coeff-Com:  0.630D-02-0.487D-01-0.232D-01 0.485D-01 0.129D+00 0.447D-01
 Coeff-Com: -0.552D+00-0.697D+00 0.728D+00 0.135D+01
 Coeff:      0.109D-04-0.153D-03-0.332D-03-0.832D-03 0.360D-02 0.162D-01
 Coeff:      0.630D-02-0.487D-01-0.232D-01 0.485D-01 0.129D+00 0.447D-01
 Coeff:     -0.552D+00-0.697D+00 0.728D+00 0.135D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.19D-08 MaxDP=2.60D-06 DE=-1.48D-10 OVMax= 1.10D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.25D-08    CP:  1.03D+00  1.02D+00  8.41D-01  1.08D+00  9.69D-01
                    CP:  1.35D+00  2.08D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00  1.52D+00  2.16D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00
 E= -2900.78413518981     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 6.26D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.78413518981     IErMin=17 ErrMin= 6.26D-08
 ErrMax= 6.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 8.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-05 0.963D-06-0.250D-04-0.659D-04-0.338D-03-0.306D-02
 Coeff-Com:  0.583D-02 0.284D-01-0.157D-01-0.408D-01 0.355D-02 0.158D+00
 Coeff-Com:  0.169D+00-0.551D+00-0.400D+00 0.653D+00 0.993D+00
 Coeff:      0.445D-05 0.963D-06-0.250D-04-0.659D-04-0.338D-03-0.306D-02
 Coeff:      0.583D-02 0.284D-01-0.157D-01-0.408D-01 0.355D-02 0.158D+00
 Coeff:      0.169D+00-0.551D+00-0.400D+00 0.653D+00 0.993D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=1.51D-06 DE=-1.82D-11 OVMax= 6.17D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.35D-09    CP:  1.03D+00  1.02D+00  8.41D-01  1.08D+00  9.69D-01
                    CP:  1.35D+00  2.08D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00  1.52D+00  2.24D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00  1.65D+00
 E= -2900.78413518976     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 2.17D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2900.78413518981     IErMin=18 ErrMin= 2.17D-08
 ErrMax= 2.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-13 BMatP= 2.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-05 0.425D-04 0.830D-04 0.204D-03-0.116D-02-0.567D-02
 Coeff-Com:  0.403D-03 0.245D-01 0.571D-03-0.291D-01-0.338D-01 0.426D-01
 Coeff-Com:  0.204D+00 0.101D-01-0.338D+00-0.160D+00 0.358D+00 0.928D+00
 Coeff:     -0.129D-05 0.425D-04 0.830D-04 0.204D-03-0.116D-02-0.567D-02
 Coeff:      0.403D-03 0.245D-01 0.571D-03-0.291D-01-0.338D-01 0.426D-01
 Coeff:      0.204D+00 0.101D-01-0.338D+00-0.160D+00 0.358D+00 0.928D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.59D-09 MaxDP=6.08D-07 DE= 5.00D-11 OVMax= 2.11D-06

 Error on total polarization charges =  0.01353
 SCF Done:  E(UBHandHLYP) =  -2900.78413519     A.U. after   18 cycles
            NFock= 18  Conv=0.66D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896632279047D+03 PE=-1.078552243963D+04 EE= 3.032482890353D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Jun  1 18:31:25 2021, MaxMem=  4294967296 cpu:      5704.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.78096982D+02


 **** Warning!!: The largest beta MO coefficient is  0.72501787D+02

 Leave Link  801 at Tue Jun  1 18:31:25 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 18:31:26 2021, MaxMem=  4294967296 cpu:        15.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 18:31:26 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     247
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 18:40:48 2021, MaxMem=  4294967296 cpu:      8917.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.72D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.40D+01 4.06D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.96D-01 1.34D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.45D-03 5.14D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.91D-05 7.77D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.23D-07 5.70D-05.
     94 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.73D-09 3.13D-06.
     40 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.49D-11 3.36D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.11D-13 2.18D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.73D-15 3.24D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   752 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 19:29:02 2021, MaxMem=  4294967296 cpu:     46224.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     247
 Leave Link  701 at Tue Jun  1 19:29:18 2021, MaxMem=  4294967296 cpu:       242.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 19:29:18 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 19:36:16 2021, MaxMem=  4294967296 cpu:      6697.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.04478245D+00-3.12993362D+00-1.09857899D+00
 Polarizability= 1.92472544D+02-1.90108361D+00 1.75735187D+02
                -5.52009644D+00 4.48020049D+00 1.62005191D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000143235    0.000041888   -0.000098053
      2        6           0.000041532    0.000310474   -0.000059109
      3        6          -0.000127182    0.000111729    0.000252210
      4        1           0.000011640    0.000022237    0.000066634
      5        1          -0.000101668   -0.000013512    0.000003266
      6        1          -0.000028279   -0.000013023    0.000056591
      7        7           0.000062184   -0.001346886   -0.001113324
      8        1           0.000114442    0.000083488    0.000024520
      9        1          -0.000030380    0.001060574    0.001308837
     10        1           0.000152261   -0.000875225    0.000188339
     11        8           0.000032874    0.000118062    0.000258656
     12        1          -0.000005543   -0.000086377    0.000007093
     13        8          -0.000370625   -0.000325402    0.000190990
     14        1          -0.000073708   -0.000078037   -0.000058239
     15        6           0.000082506   -0.000232289   -0.000051593
     16        8           0.000369180   -0.002034509   -0.002850971
     17        1           0.000111024   -0.000216357    0.000242403
     18        1           0.000013366    0.000116574   -0.000015209
     19        1           0.000082127   -0.000078129   -0.000078004
     20        6          -0.000588888    0.001194495    0.001680700
     21        1          -0.000186643    0.000585530    0.000036166
     22        7           0.000894418    0.000656078    0.000512321
     23        6          -0.000965701   -0.000854403    0.000443910
     24        1          -0.000628525    0.000612808    0.000486612
     25        8           0.000479926   -0.000073799   -0.001218738
     26        1          -0.000047277    0.000168615   -0.000067630
     27        8           0.000524793    0.000764830   -0.000182545
     28        8           0.000018547   -0.000009898    0.000046142
     29       29          -0.000460652    0.000161783    0.000062110
     30       17           0.000003242   -0.000177337   -0.000288114
     31        1           0.000741435    0.000615812    0.000173550
     32        1          -0.000240604    0.000111056    0.000190111
     33        1          -0.000023911   -0.000237635   -0.000024759
     34        1           0.000000852   -0.000083217   -0.000124873
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002850971 RMS     0.000572929
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 19:36:17 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007892528 RMS     0.001064555
 Search for a local minimum.
 Step number   9 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10646D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0 -1  0  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00017   0.00044   0.00102   0.00115   0.00177
     Eigenvalues ---    0.00256   0.00267   0.00280   0.00294   0.00342
     Eigenvalues ---    0.00448   0.00505   0.00643   0.00837   0.01119
     Eigenvalues ---    0.01618   0.01825   0.01840   0.01861   0.02539
     Eigenvalues ---    0.02853   0.03307   0.03360   0.03515   0.03882
     Eigenvalues ---    0.04324   0.04472   0.04595   0.04717   0.04749
     Eigenvalues ---    0.04804   0.04853   0.05036   0.05261   0.05669
     Eigenvalues ---    0.05730   0.06050   0.06491   0.07285   0.07871
     Eigenvalues ---    0.08899   0.09173   0.10457   0.10583   0.10821
     Eigenvalues ---    0.12379   0.13169   0.13213   0.13435   0.13831
     Eigenvalues ---    0.14649   0.15049   0.15365   0.15925   0.16187
     Eigenvalues ---    0.16369   0.16805   0.19087   0.20009   0.20182
     Eigenvalues ---    0.21111   0.25243   0.25482   0.25828   0.26283
     Eigenvalues ---    0.26498   0.30492   0.31093   0.33896   0.35516
     Eigenvalues ---    0.35630   0.35804   0.35850   0.36069   0.36104
     Eigenvalues ---    0.36668   0.36720   0.37245   0.39059   0.40924
     Eigenvalues ---    0.43409   0.45346   0.46805   0.47457   0.49078
     Eigenvalues ---    0.51380   0.51758   0.55077   0.55591   0.56712
     Eigenvalues ---    0.57882   0.58069   0.78870   0.86327   0.88898
     Eigenvalues ---    2.84866
 RFO step:  Lambda=-1.22589700D-03 EMin= 1.72013575D-04
 Quintic linear search produced a step of  0.02476.
 Iteration  1 RMS(Cart)=  0.12403887 RMS(Int)=  0.00778419
 Iteration  2 RMS(Cart)=  0.01222370 RMS(Int)=  0.00040387
 Iteration  3 RMS(Cart)=  0.00039510 RMS(Int)=  0.00014415
 Iteration  4 RMS(Cart)=  0.00000076 RMS(Int)=  0.00014415
 ITry= 1 IFail=0 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85732   0.00026  -0.00001  -0.00031  -0.00033   2.85699
    R2        2.46987   0.00019  -0.00001  -0.00069  -0.00070   2.46917
    R3        2.28262  -0.00026   0.00002   0.00062   0.00064   2.28326
    R4        2.87284   0.00026   0.00001   0.00125   0.00126   2.87410
    R5        2.77961   0.00064  -0.00001   0.00187   0.00186   2.78147
    R6        2.05498  -0.00013  -0.00001  -0.00034  -0.00036   2.05462
    R7        2.04822  -0.00006   0.00000  -0.00032  -0.00031   2.04791
    R8        2.05066  -0.00005  -0.00001   0.00038   0.00037   2.05103
    R9        2.04497   0.00006   0.00000   0.00008   0.00007   2.04504
   R10        1.92168   0.00089   0.00013   0.00204   0.00216   1.92384
   R11        1.90553   0.00003   0.00000  -0.00035  -0.00035   1.90518
   R12        3.80729  -0.00058  -0.00015   0.00073   0.00058   3.80787
   R13        1.81454   0.00002   0.00000   0.00017   0.00017   1.81471
   R14        2.04709   0.00004   0.00000   0.00026   0.00026   2.04735
   R15        2.05004  -0.00001   0.00001  -0.00066  -0.00065   2.04939
   R16        2.04586  -0.00004   0.00000   0.00010   0.00010   2.04596
   R17        2.88641  -0.00014   0.00000  -0.00110  -0.00110   2.88531
   R18        2.29839  -0.00051   0.00002   0.00035   0.00036   2.29875
   R19        3.88578   0.00066  -0.00105   0.06932   0.06827   3.95405
   R20        1.90821  -0.00013   0.00001  -0.00106  -0.00104   1.90716
   R21        2.84206   0.00119   0.00002   0.00289   0.00291   2.84497
   R22        2.45293   0.00007  -0.00002  -0.00089  -0.00091   2.45202
   R23        1.92318  -0.00022  -0.00001  -0.00104  -0.00105   1.92213
   R24        3.65094   0.00007   0.00050   0.01990   0.02009   3.67103
   R25        4.18371   0.00017   0.00042   0.04112   0.04195   4.22566
   R26        2.77627  -0.00080  -0.00011  -0.00186  -0.00197   2.77430
   R27        3.80945  -0.00001  -0.00003   0.00194   0.00191   3.81137
   R28        2.04798  -0.00004  -0.00002   0.00064   0.00062   2.04860
   R29        1.81406   0.00071  -0.00004   0.00105   0.00101   1.81507
   R30        1.80643   0.00000   0.00003  -0.00057  -0.00053   1.80589
   R31        1.79963   0.00019   0.00000   0.00054   0.00054   1.80016
   R32        1.81085  -0.00002   0.00000  -0.00022  -0.00054   1.81031
   R33        1.80009   0.00007   0.00000   0.00014   0.00014   1.80024
   R34        4.37999   0.00026   0.00022  -0.00980  -0.00959   4.37040
    A1        1.98722   0.00010   0.00002  -0.00007  -0.00004   1.98717
    A2        2.14664   0.00022  -0.00002   0.00131   0.00128   2.14792
    A3        2.14850  -0.00033   0.00000  -0.00121  -0.00120   2.14730
    A4        1.98836  -0.00031  -0.00001  -0.00644  -0.00645   1.98191
    A5        1.89254   0.00035  -0.00008   0.00300   0.00293   1.89546
    A6        1.81949  -0.00014   0.00008   0.00021   0.00027   1.81977
    A7        1.97098   0.00013   0.00000   0.00295   0.00295   1.97393
    A8        1.90781   0.00008   0.00001  -0.00059  -0.00059   1.90722
    A9        1.87550  -0.00013   0.00001   0.00102   0.00102   1.87652
   A10        1.90609   0.00004  -0.00002   0.00122   0.00120   1.90729
   A11        1.93729   0.00011   0.00000  -0.00003  -0.00003   1.93726
   A12        1.93198  -0.00004   0.00000  -0.00147  -0.00147   1.93051
   A13        1.89561  -0.00006  -0.00002   0.00076   0.00074   1.89635
   A14        1.89394   0.00000   0.00000   0.00045   0.00044   1.89438
   A15        1.89808  -0.00005   0.00004  -0.00088  -0.00084   1.89723
   A16        1.93218  -0.00088  -0.00038  -0.00308  -0.00347   1.92871
   A17        1.89703  -0.00006  -0.00001   0.00228   0.00227   1.89929
   A18        1.96922   0.00015  -0.00017   0.00204   0.00185   1.97107
   A19        1.84693   0.00078   0.00042   0.00504   0.00547   1.85240
   A20        1.92212   0.00014   0.00038  -0.00806  -0.00769   1.91442
   A21        1.89166  -0.00008  -0.00020   0.00228   0.00207   1.89373
   A22        1.92259  -0.00001   0.00002   0.00086   0.00089   1.92348
   A23        1.90012   0.00005   0.00000   0.00243   0.00243   1.90254
   A24        1.89394   0.00005  -0.00002  -0.00147  -0.00149   1.89245
   A25        1.90630  -0.00006   0.00001  -0.00044  -0.00044   1.90587
   A26        1.90365   0.00005   0.00000   0.00196   0.00196   1.90560
   A27        1.93300  -0.00003   0.00000   0.00023   0.00023   1.93324
   A28        1.92622  -0.00005   0.00001  -0.00267  -0.00267   1.92355
   A29        2.40777  -0.00789   0.00209  -0.02828  -0.02619   2.38158
   A30        2.13665   0.00417  -0.00007  -0.00449  -0.00458   2.13207
   A31        2.15575  -0.00300   0.00018  -0.00066  -0.00049   2.15526
   A32        1.98987  -0.00112  -0.00010   0.00557   0.00545   1.99532
   A33        2.79540   0.00021  -0.00028  -0.03722  -0.03763   2.75776
   A34        2.37356   0.00023  -0.00014  -0.03717  -0.03751   2.33605
   A35        1.85231  -0.00005   0.00002  -0.00639  -0.00635   1.84596
   A36        1.92282  -0.00044  -0.00004  -0.00044  -0.00045   1.92237
   A37        1.84939   0.00092   0.00011   0.01659   0.01671   1.86610
   A38        1.93594   0.00002   0.00011   0.00983   0.00991   1.94585
   A39        1.91228  -0.00190  -0.00030  -0.00756  -0.00785   1.90443
   A40        1.98461   0.00139   0.00010  -0.01157  -0.01146   1.97315
   A41        1.90475   0.00117  -0.00003   0.00588   0.00587   1.91061
   A42        1.94051  -0.00190   0.00007   0.00415   0.00423   1.94474
   A43        1.91163   0.00046   0.00005  -0.00013  -0.00007   1.91156
   A44        1.87921   0.00159  -0.00001  -0.00589  -0.00592   1.87329
   A45        1.88783  -0.00171  -0.00006  -0.00402  -0.00410   1.88374
   A46        1.93863   0.00042  -0.00002  -0.00017  -0.00021   1.93842
   A47        1.94737  -0.00031   0.00020  -0.00087  -0.00067   1.94669
   A48        1.85952   0.00015   0.00019  -0.00299  -0.00279   1.85672
   A49        2.26111  -0.00004  -0.00016  -0.01120  -0.01152   2.24959
   A50        1.85768  -0.00009  -0.00006  -0.00144  -0.00062   1.85705
   A51        1.60777  -0.00005  -0.00004   0.02281   0.02277   1.63054
   A52        1.63503  -0.00037  -0.00032   0.01274   0.01242   1.64745
   A53        2.47098   0.00148   0.00046  -0.05290  -0.05244   2.41854
   A54        3.24280  -0.00042  -0.00036   0.03554   0.03518   3.27799
   A55        3.06384   0.00486   0.00070   0.07590   0.07659   3.14043
    D1        0.69370  -0.00019   0.00009   0.02558   0.02568   0.71937
    D2        2.90443   0.00003   0.00002   0.02708   0.02710   2.93153
    D3       -1.38449  -0.00003   0.00004   0.02963   0.02966  -1.35483
    D4       -2.49059  -0.00037   0.00013   0.02642   0.02656  -2.46403
    D5       -0.27986  -0.00015   0.00007   0.02792   0.02799  -0.25187
    D6        1.71441  -0.00021   0.00008   0.03047   0.03055   1.74496
    D7        3.08351  -0.00015  -0.00005  -0.00636  -0.00640   3.07711
    D8       -0.01534   0.00001  -0.00009  -0.00727  -0.00736  -0.02270
    D9       -3.11096   0.00022  -0.00011  -0.00164  -0.00175  -3.11271
   D10        1.08275   0.00020  -0.00007  -0.00334  -0.00342   1.07933
   D11       -1.02682   0.00021  -0.00012  -0.00122  -0.00134  -1.02816
   D12        1.00306  -0.00011   0.00000  -0.00291  -0.00291   1.00015
   D13       -1.08641  -0.00013   0.00004  -0.00462  -0.00458  -1.09099
   D14        3.08721  -0.00012  -0.00001  -0.00250  -0.00251   3.08470
   D15       -1.08370  -0.00009  -0.00001  -0.00569  -0.00570  -1.08940
   D16        3.11000  -0.00011   0.00002  -0.00739  -0.00737   3.10264
   D17        1.00044  -0.00010  -0.00003  -0.00527  -0.00529   0.99515
   D18       -1.63386   0.00009   0.00050  -0.02546  -0.02496  -1.65882
   D19        2.62785  -0.00033   0.00020  -0.03114  -0.03094   2.59691
   D20        0.52924  -0.00029   0.00058  -0.03688  -0.03630   0.49294
   D21        0.58688   0.00005   0.00043  -0.02939  -0.02896   0.55792
   D22       -1.43459  -0.00037   0.00013  -0.03508  -0.03494  -1.46953
   D23        2.74998  -0.00032   0.00051  -0.04081  -0.04030   2.70968
   D24        2.69218   0.00014   0.00044  -0.02762  -0.02718   2.66500
   D25        0.67070  -0.00027   0.00015  -0.03331  -0.03316   0.63755
   D26       -1.42791  -0.00023   0.00052  -0.03904  -0.03852  -1.46643
   D27        1.41520  -0.00015  -0.00087   0.04801   0.04714   1.46234
   D28       -2.69935  -0.00108  -0.00120   0.03935   0.03816  -2.66119
   D29       -0.68649  -0.00012  -0.00060   0.04229   0.04168  -0.64481
   D30       -3.08548   0.00082  -0.00010  -0.01536  -0.01546  -3.10094
   D31        1.12735  -0.00073  -0.00011  -0.01433  -0.01445   1.11290
   D32       -1.02179  -0.00030  -0.00016  -0.01684  -0.01701  -1.03880
   D33        1.10517   0.00082  -0.00010  -0.01823  -0.01833   1.08684
   D34       -0.96518  -0.00073  -0.00011  -0.01720  -0.01732  -0.98250
   D35       -3.11433  -0.00030  -0.00016  -0.01971  -0.01987  -3.13420
   D36       -1.00472   0.00081  -0.00011  -0.01906  -0.01917  -1.02389
   D37       -3.07507  -0.00074  -0.00012  -0.01804  -0.01816  -3.09323
   D38        1.05897  -0.00031  -0.00017  -0.02054  -0.02072   1.03826
   D39       -2.91608  -0.00002  -0.00962  -0.13813  -0.14777  -3.06385
   D40        0.27416  -0.00134  -0.00983  -0.14953  -0.15934   0.11481
   D41        2.90077  -0.00032   0.00080   0.27440   0.27520  -3.10721
   D42       -1.80244  -0.00124   0.00063  -0.00995  -0.00931  -1.81175
   D43        0.30581  -0.00191   0.00069  -0.00504  -0.00436   0.30145
   D44        2.40220  -0.00146   0.00062  -0.01081  -0.01017   2.39203
   D45        1.29476  -0.00011   0.00083   0.00032   0.00115   1.29591
   D46       -2.88017  -0.00078   0.00089   0.00523   0.00610  -2.87407
   D47       -0.78379  -0.00033   0.00082  -0.00054   0.00029  -0.78350
   D48       -0.01720   0.00126  -0.00062   0.03125   0.03064   0.01345
   D49       -3.11384  -0.00010  -0.00081   0.02096   0.02014  -3.09370
   D50       -1.77386  -0.00019   0.00013   0.09467   0.09433  -1.67952
   D51        2.42091   0.00036   0.00011   0.09365   0.09330   2.51420
   D52        0.21567  -0.00005   0.00013   0.10706   0.10674   0.32241
   D53       -1.47586  -0.00015   0.00056   0.04098   0.04199  -1.43388
   D54        2.71890   0.00040   0.00053   0.03996   0.04095   2.75985
   D55        0.51366  -0.00001   0.00055   0.05337   0.05440   0.56806
   D56        2.50042  -0.00010   0.00069  -0.06040  -0.06049   2.43993
   D57       -2.55693   0.00022   0.00007  -0.01515  -0.01509  -2.57202
   D58        1.64061  -0.00109   0.00007  -0.02108  -0.02101   1.61961
   D59       -0.42335  -0.00022   0.00017  -0.01252  -0.01236  -0.43571
   D60       -0.51121  -0.00010   0.00014  -0.01730  -0.01715  -0.52836
   D61       -2.59685  -0.00141   0.00014  -0.02323  -0.02307  -2.61992
   D62        1.62238  -0.00054   0.00024  -0.01467  -0.01442   1.60795
   D63        1.65332  -0.00156  -0.00010  -0.02837  -0.02849   1.62483
   D64       -0.43232  -0.00287  -0.00010  -0.03431  -0.03441  -0.46673
   D65       -2.49628  -0.00200  -0.00001  -0.02575  -0.02576  -2.52204
   D66        1.15174  -0.00137  -0.00150  -0.06652  -0.06802   1.08372
   D67       -0.83967  -0.00090  -0.00144  -0.06411  -0.06549  -0.90515
   D68       -3.01695  -0.00046  -0.00141  -0.06263  -0.06410  -3.08105
   D69        2.68846  -0.00042  -0.00065  -0.15025  -0.15090   2.53756
   D70        2.32602  -0.00004  -0.00021  -0.00600  -0.00575   2.32027
         Item               Value     Threshold  Converged?
 Maximum Force            0.007893     0.000450     NO 
 RMS     Force            0.001065     0.000300     NO 
 Maximum Displacement     0.431901     0.001800     NO 
 RMS     Displacement     0.122201     0.001200     NO 
 Predicted change in Energy=-7.778428D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 19:36:19 2021, MaxMem=  4294967296 cpu:        37.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.867167    0.119455    1.303699
      2          6           0       -2.566351    0.483291    0.013555
      3          6           0       -3.531230    1.650600    0.153407
      4          1           0       -4.013112    1.832720   -0.800029
      5          1           0       -3.009095    2.552597    0.456367
      6          1           0       -4.294380    1.428146    0.887742
      7          7           0       -1.548522    0.697053   -1.027981
      8          1           0       -3.122695   -0.412455   -0.251496
      9          1           0       -1.315850    1.685411   -1.101770
     10          1           0       -1.936016    0.433052   -1.920491
     11          8           0       -2.645233    0.149039    2.352991
     12          1           0       -2.164667   -0.144952    3.130684
     13          8           0       -0.706513   -0.212605    1.353574
     14          1           0        2.989415   -1.546442    2.210688
     15          6           0        2.671375   -0.540607    1.963853
     16          8           0        1.349143    1.360781   -0.394611
     17          1           0        2.333322   -1.473465   -1.172156
     18          1           0        1.642929   -0.407468    2.281173
     19          1           0        3.301943    0.158613    2.498329
     20          6           0        2.419077    1.087208    0.115432
     21          1           0        1.755610   -2.092721    0.203972
     22          7           0        1.911305   -1.218244   -0.291644
     23          6           0        2.805242   -0.327028    0.457963
     24          1           0        2.998541    2.866986    0.248992
     25          8           0        3.302907    1.977656    0.446471
     26          1           0        3.837960   -0.472035    0.161858
     27          8           0       -0.418287    3.333877   -1.522864
     28          8           0        0.792760   -3.654190    0.843133
     29         29           0        0.129731   -0.374116   -0.717419
     30         17           0       -0.736458   -2.277387   -1.705312
     31          1           0        0.419813    3.081116   -1.139530
     32          1           0       -0.596154    4.219345   -1.219937
     33          1           0        0.154884   -3.652277    0.128412
     34          1           0        1.098872   -4.552307    0.928070
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511855   0.000000
     3  C    2.537062   1.520908   0.000000
     4  H    3.459194   2.139157   1.083706   0.000000
     5  H    2.818182   2.161974   1.085361   1.762045   0.000000
     6  H    2.788738   2.154771   1.082189   1.758227   1.761372
     7  N    2.423198   1.471893   2.497211   2.723216   2.789194
     8  H    2.068312   1.087259   2.141739   2.476800   3.050493
     9  H    2.922747   2.062231   2.546486   2.718082   2.459040
    10  H    3.240136   2.034792   2.885860   2.743872   3.360569
    11  O    1.306627   2.364510   2.806750   3.827193   3.083289
    12  H    1.869837   3.205079   3.735730   4.772676   3.891247
    13  O    1.208251   2.395605   3.590399   4.444655   3.708532
    14  H    5.213850   6.309814   7.548000   8.337778   7.474081
    15  C    4.633556   5.682060   6.822859   7.612758   6.641397
    16  O    3.843149   4.033322   4.919589   5.398228   4.597698
    17  H    5.129460   5.407551   6.775682   7.165651   6.884960
    18  H    3.681559   4.863495   5.961120   6.819314   5.808031
    19  H    5.305504   6.380940   7.376784   8.197062   7.051948
    20  C    4.551968   5.022907   5.977040   6.539642   5.632819
    21  H    4.384932   5.035022   6.478093   7.049486   6.659211
    22  N    4.314094   4.799768   6.168430   6.683229   6.244125
    23  C    4.769279   5.450517   6.644897   7.262025   6.488356
    24  H    5.686515   6.058503   6.642789   7.164735   6.019430
    25  O    5.560343   6.071963   6.848232   7.422864   6.338140
    26  H    5.848259   6.476870   7.668808   8.238717   7.491148
    27  O    4.518984   3.885950   3.915829   3.962162   3.352617
    28  O    4.639799   5.393569   6.878475   7.476802   7.288889
    29  Cu   2.883770   2.922042   4.273225   4.694688   4.449230
    30  Cl   4.009676   3.731536   5.166689   5.333758   5.759035
    31  H    4.468902   4.122557   4.396453   4.617854   3.818852
    32  H    4.979288   4.400146   4.135117   4.189022   3.377918
    33  H    4.438012   4.951893   6.458217   6.951215   6.972717
    34  H    5.546517   6.295034   7.779075   8.359861   8.220557
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.426986   0.000000
     8  H    2.461407   2.076526   0.000000
     9  H    3.591098   1.018054   2.896325   0.000000
    10  H    3.799772   1.008177   2.215543   1.619665   0.000000
    11  O    2.550050   3.596396   2.706769   4.007876   4.341232
    12  H    3.470030   4.287552   3.525411   4.688751   5.089277
    13  O    3.972639   2.684820   2.907598   3.162668   3.556409
    14  H    7.978223   6.009586   6.686267   6.320804   6.726433
    15  C    7.318179   5.318872   6.204469   5.500105   6.104439
    16  O    5.787773   3.039433   4.812711   2.776265   3.739152
    17  H    7.522564   4.449792   5.633958   4.826998   4.735193
    18  H    6.368891   4.728195   5.396815   4.957703   5.582947
    19  H    7.868280   6.020946   7.011678   6.051102   6.858389
    20  C    6.766329   4.147464   5.752814   3.973551   4.851777
    21  H    7.033237   4.496424   5.179633   5.041142   4.951865
    22  N    6.848713   4.022556   5.098241   4.416112   4.492415
    23  C    7.325980   4.712965   5.970852   4.844180   5.358572
    24  H    7.460896   5.197600   6.962382   4.672756   5.914435
    25  O    7.629905   5.229753   6.891165   4.880100   5.952699
    26  H    8.382873   5.638854   6.973173   5.728271   6.204366
    27  O    4.946406   2.911216   4.792203   1.923637   3.297938
    28  O    7.191046   5.283559   5.199794   6.061372   5.638207
    29  Cu   5.039588   2.015039   3.285853   2.545404   2.523135
    30  Cl   5.754452   3.156821   3.359417   4.050152   2.971821
    31  H    5.391267   3.093629   5.054009   2.227542   3.629335
    32  H    5.090185   3.653819   5.364221   2.636806   4.077012
    33  H    6.795825   4.812017   4.624209   5.671625   5.025910
    34  H    8.053237   6.196016   6.029211   6.990012   6.494509
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960303   0.000000
    13  O    2.210940   2.299764   0.000000
    14  H    5.885929   5.419883   4.021647   0.000000
    15  C    5.375254   4.990525   3.448209   1.083412   0.000000
    16  O    4.997266   5.200172   3.123686   4.234385   3.305438
    17  H    6.312304   6.364848   4.148454   3.446653   3.289233
    18  H    4.324718   3.910034   2.533434   1.765009   1.084490
    19  H    5.948959   5.511429   4.185210   1.757163   1.082677
    20  C    5.615520   5.623226   3.604417   3.413428   2.475902
    21  H    5.386203   5.265740   3.304310   2.418182   2.518901
    22  N    5.442940   5.429349   3.251311   2.744395   2.474705
    23  C    5.790117   5.645936   3.625967   2.143113   1.526840
    24  H    6.608043   6.635860   4.942814   4.829771   3.828770
    25  O    6.508381   6.450180   4.657845   3.953480   3.007146
    26  H    6.871578   6.704658   4.705287   2.464160   2.147745
    27  O    5.488600   6.066927   4.575424   7.026334   6.059276
    28  O    5.344532   5.127770   3.788519   3.337379   3.805208
    29  Cu   4.171514   4.486053   2.239285   4.257458   3.698228
    30  Cl   5.099097   5.474845   3.690664   5.454491   5.300236
    31  H    5.494478   5.943213   4.281679   6.264273   5.274220
    32  H    5.790676   6.358870   5.126141   7.607221   6.593209
    33  H    5.219139   5.166748   3.751582   4.099387   4.402733
    34  H    6.176680   5.909905   4.719479   3.775511   4.431630
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.099376   0.000000
    18  H    3.220689   3.679467   0.000000
    19  H    3.691576   4.132114   1.766333   0.000000
    20  C    1.216448   2.867453   2.743519   2.705538   0.000000
    21  H    3.528483   1.615846   2.677226   3.567033   3.249612
    22  N    2.641590   1.009226   2.710862   3.407867   2.395549
    23  C    2.386589   2.048003   2.163686   2.155377   1.505495
    24  H    2.324520   4.615376   4.085278   3.533675   1.876493
    25  O    2.214757   3.933228   3.436637   2.742086   1.297551
    26  H    3.140554   2.246418   3.051856   2.478734   2.108701
    27  O    2.879214   5.550215   5.719876   6.331857   3.972679
    28  O    5.195335   3.345188   3.651295   4.855218   5.065108
    29  Cu   2.145003   2.504230   3.358934   4.548380   2.840813
    30  Cl   4.393624   3.217778   5.005012   6.317703   4.959134
    31  H    2.092394   4.940323   5.036611   5.484681   3.089929
    32  H    3.554819   6.402515   6.219218   6.746126   4.548090
    33  H    5.179822   3.344292   4.168626   5.481183   5.252567
    34  H    6.064382   3.926078   4.393925   5.432495   5.848714
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017146   0.000000
    23  C    2.069761   1.468094   0.000000
    24  H    5.113277   4.261863   3.206675   0.000000
    25  O    4.361296   3.563025   2.357832   0.960493   0.000000
    26  H    2.639050   2.115300   1.084071   3.444020   2.523543
    27  O    6.095552   5.259725   5.264698   3.877135   4.423224
    28  O    1.942625   2.910790   3.907486   6.909719   6.178662
    29  Cu   2.538906   2.016889   2.922688   4.434948   4.117586
    30  Cl   3.144816   3.182906   4.585553   6.650872   6.249162
    31  H    5.509805   4.629034   4.456199   2.936611   3.470628
    32  H    6.884802   6.059411   5.920673   4.111990   4.796329
    33  H    2.236123   3.030838   4.265007   7.113488   6.458123
    34  H    2.646731   3.641940   4.581013   7.688680   6.908699
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.953058   0.000000
    28  O    4.456848   7.476474   0.000000
    29  Cu   3.812307   3.833834   3.692400   0.000000
    30  Cl   5.260316   5.623238   3.275465   2.312716   0.000000
    31  H    5.099238   0.955638   7.030960   3.492987   5.510955
    32  H    6.601498   0.952605   8.256992   4.677534   6.516349
    33  H    4.866221   7.201499   0.957975   3.385617   2.459138
    34  H    4.973762   8.396473   0.952645   4.593925   3.934260
                   31         32         33         34
    31  H    0.000000
    32  H    1.527815   0.000000
    33  H    6.856854   8.021505   0.000000
    34  H    7.937585   9.188522   1.529908   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.06D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.782395    0.391797   -1.459220
      2          6           0       -2.647959    0.215800   -0.232218
      3          6           0       -3.891094   -0.624433   -0.480777
      4          1           0       -4.472882   -0.681302    0.431751
      5          1           0       -3.625203   -1.631403   -0.786260
      6          1           0       -4.504438   -0.178183   -1.252660
      7          7           0       -1.810964   -0.301206    0.862594
      8          1           0       -2.945575    1.227335    0.033028
      9          1           0       -1.873762   -1.316178    0.910786
     10          1           0       -2.171703    0.043728    1.738556
     11          8           0       -2.458464    0.607371   -2.556368
     12          1           0       -1.859040    0.768144   -3.289187
     13          8           0       -0.574798    0.379791   -1.421349
     14          1           0        3.399729    0.621004   -1.985796
     15          6           0        2.792748   -0.257162   -1.800917
     16          8           0        0.818148   -1.750898    0.388976
     17          1           0        2.505450    0.667770    1.342491
     18          1           0        1.794644   -0.084624   -2.188391
     19          1           0        3.236614   -1.095951   -2.322075
     20          6           0        1.955916   -1.783461   -0.040173
     21          1           0        2.228531    1.454695   -0.041352
     22          7           0        2.093677    0.562014    0.427179
     23          6           0        2.750678   -0.531415   -0.299499
     24          1           0        2.015692   -3.651405   -0.208817
     25          8           0        2.573007   -2.881999   -0.350098
     26          1           0        3.757773   -0.693359    0.067577
     27          8           0       -1.512967   -3.160642    1.320853
     28          8           0        1.796535    3.238980   -0.676570
     29         29           0        0.119913    0.252720    0.703651
     30         17           0       -0.241254    2.303002    1.710904
     31          1           0       -0.612016   -3.149630    1.002405
     32          1           0       -1.911801   -3.952013    0.971396
     33          1           0        1.133984    3.404277   -0.004693
     34          1           0        2.349817    4.013959   -0.705162
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3992495      0.3323540      0.2614095
 Leave Link  202 at Tue Jun  1 19:36:19 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1959.5331195765 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2622
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.47D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     168
 GePol: Fraction of low-weight points (<1% of avg)   =       6.41%
 GePol: Cavity surface area                          =    340.241 Ang**2
 GePol: Cavity volume                                =    358.457 Ang**3
 Leave Link  301 at Tue Jun  1 19:36:20 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.15D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   532   532   532   532   532 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 19:36:21 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 19:36:21 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999861   -0.013709   -0.001547   -0.009363 Ang=  -1.91 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.40509118376    
 Leave Link  401 at Tue Jun  1 19:36:25 2021, MaxMem=  4294967296 cpu:        68.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20624652.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2609.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.57D-15 for   1244    294.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2618.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.14D-10 for   2293   2281.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for    787.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.43D-15 for   2619    304.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    671.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.48D-16 for   2619    295.
 E= -2900.75129242432    
 DIIS: error= 4.14D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.75129242432     IErMin= 1 ErrMin= 4.14D-03
 ErrMax= 4.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-02 BMatP= 9.01D-02
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.14D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.458 Goal=   None    Shift=    0.000
 Gap=     0.456 Goal=   None    Shift=    0.000
 GapD=    0.456 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.51D-03 MaxDP=3.60D-01              OVMax= 2.92D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.12D-03    CP:  9.46D-01
 E= -2900.78340236022     Delta-E=       -0.032109935903 Rises=F Damp=F
 DIIS: error= 1.07D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.78340236022     IErMin= 2 ErrMin= 1.07D-03
 ErrMax= 1.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-03 BMatP= 9.01D-02
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
 Coeff-Com: -0.946D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.936D-01 0.109D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.41D-04 MaxDP=1.55D-01 DE=-3.21D-02 OVMax= 7.84D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.66D-04    CP:  9.31D-01  1.06D+00
 E= -2900.78442695148     Delta-E=       -0.001024591259 Rises=F Damp=F
 DIIS: error= 5.69D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.78442695148     IErMin= 3 ErrMin= 5.69D-04
 ErrMax= 5.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 2.77D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.69D-03
 Coeff-Com: -0.611D-01 0.496D+00 0.565D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.608D-01 0.493D+00 0.568D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=3.32D-02 DE=-1.02D-03 OVMax= 3.22D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.51D-05    CP:  9.35D-01  1.06D+00  8.34D-01
 E= -2900.78468409419     Delta-E=       -0.000257142716 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78468409419     IErMin= 4 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.47D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
 Coeff-Com: -0.358D-02-0.220D-01 0.183D+00 0.843D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.357D-02-0.220D-01 0.182D+00 0.843D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.09D-05 MaxDP=8.21D-03 DE=-2.57D-04 OVMax= 1.47D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.53D-05    CP:  9.34D-01  1.07D+00  9.00D-01  1.03D+00
 E= -2900.78471138945     Delta-E=       -0.000027295259 Rises=F Damp=F
 DIIS: error= 9.22D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78471138945     IErMin= 5 ErrMin= 9.22D-05
 ErrMax= 9.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-05 BMatP= 1.12D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-02-0.600D-01 0.426D-01 0.454D+00 0.560D+00
 Coeff:      0.385D-02-0.600D-01 0.426D-01 0.454D+00 0.560D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=2.71D-03 DE=-2.73D-05 OVMax= 9.32D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  9.34D-01  1.06D+00  9.25D-01  1.05D+00  7.93D-01
 E= -2900.78471856613     Delta-E=       -0.000007176674 Rises=F Damp=F
 DIIS: error= 6.86D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78471856613     IErMin= 6 ErrMin= 6.86D-05
 ErrMax= 6.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 3.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-02-0.240D-01-0.597D-02 0.824D-01 0.230D+00 0.715D+00
 Coeff:      0.218D-02-0.240D-01-0.597D-02 0.824D-01 0.230D+00 0.715D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.41D-06 MaxDP=1.21D-03 DE=-7.18D-06 OVMax= 9.78D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.76D-06    CP:  9.34D-01  1.06D+00  9.22D-01  1.08D+00  8.59D-01
                    CP:  1.14D+00
 E= -2900.78472096918     Delta-E=       -0.000002403053 Rises=F Damp=F
 DIIS: error= 5.93D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78472096918     IErMin= 7 ErrMin= 5.93D-05
 ErrMax= 5.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 3.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.618D-04 0.656D-02-0.166D-01-0.103D+00-0.525D-01 0.368D+00
 Coeff-Com:  0.798D+00
 Coeff:     -0.618D-04 0.656D-02-0.166D-01-0.103D+00-0.525D-01 0.368D+00
 Coeff:      0.798D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.26D-06 MaxDP=6.86D-04 DE=-2.40D-06 OVMax= 1.19D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.77D-06    CP:  9.34D-01  1.06D+00  9.22D-01  1.09D+00  9.14D-01
                    CP:  1.22D+00  1.67D+00
 E= -2900.78472322203     Delta-E=       -0.000002252848 Rises=F Damp=F
 DIIS: error= 5.45D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78472322203     IErMin= 8 ErrMin= 5.45D-05
 ErrMax= 5.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 2.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.690D-03 0.980D-02-0.280D-02-0.585D-01-0.879D-01-0.124D+00
 Coeff-Com:  0.291D+00 0.973D+00
 Coeff:     -0.690D-03 0.980D-02-0.280D-02-0.585D-01-0.879D-01-0.124D+00
 Coeff:      0.291D+00 0.973D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.84D-06 MaxDP=2.72D-04 DE=-2.25D-06 OVMax= 1.33D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.43D-06    CP:  9.34D-01  1.06D+00  9.21D-01  1.08D+00  9.57D-01
                    CP:  1.39D+00  2.05D+00  1.52D+00
 E= -2900.78472530868     Delta-E=       -0.000002086655 Rises=F Damp=F
 DIIS: error= 4.60D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78472530868     IErMin= 9 ErrMin= 4.60D-05
 ErrMax= 4.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-07 BMatP= 1.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-03-0.461D-02 0.187D-01 0.103D+00 0.350D-01-0.457D+00
 Coeff-Com: -0.891D+00 0.295D+00 0.190D+01
 Coeff:     -0.156D-03-0.461D-02 0.187D-01 0.103D+00 0.350D-01-0.457D+00
 Coeff:     -0.891D+00 0.295D+00 0.190D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.56D-06 MaxDP=5.71D-04 DE=-2.09D-06 OVMax= 3.19D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.36D-06    CP:  9.34D-01  1.06D+00  9.17D-01  1.07D+00  1.02D+00
                    CP:  1.63D+00  3.00D+00  3.00D+00  2.87D+00
 E= -2900.78472903186     Delta-E=       -0.000003723173 Rises=F Damp=F
 DIIS: error= 2.79D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78472903186     IErMin=10 ErrMin= 2.79D-05
 ErrMax= 2.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 7.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.696D-03-0.123D-01 0.883D-02 0.938D-01 0.962D-01-0.212D-01
 Coeff-Com: -0.610D+00-0.788D+00 0.554D+00 0.168D+01
 Coeff:      0.696D-03-0.123D-01 0.883D-02 0.938D-01 0.962D-01-0.212D-01
 Coeff:     -0.610D+00-0.788D+00 0.554D+00 0.168D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=7.05D-04 DE=-3.72D-06 OVMax= 4.01D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.81D-06    CP:  9.34D-01  1.06D+00  9.17D-01  1.05D+00  1.05D+00
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2900.78473121397     Delta-E=       -0.000002182116 Rises=F Damp=F
 DIIS: error= 5.91D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78473121397     IErMin=11 ErrMin= 5.91D-06
 ErrMax= 5.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 3.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-03-0.268D-02-0.658D-03 0.774D-02 0.227D-01 0.619D-01
 Coeff-Com:  0.556D-02-0.282D+00-0.182D+00 0.467D+00 0.902D+00
 Coeff:      0.223D-03-0.268D-02-0.658D-03 0.774D-02 0.227D-01 0.619D-01
 Coeff:      0.556D-02-0.282D+00-0.182D+00 0.467D+00 0.902D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.41D-06 MaxDP=1.72D-04 DE=-2.18D-06 OVMax= 8.30D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  9.34D-01  1.06D+00  9.16D-01  1.04D+00  1.07D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.19D+00
 E= -2900.78473132348     Delta-E=       -0.000000109507 Rises=F Damp=F
 DIIS: error= 2.95D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78473132348     IErMin=12 ErrMin= 2.95D-06
 ErrMax= 2.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 4.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.372D-04 0.112D-02-0.170D-02-0.128D-01-0.865D-02 0.284D-01
 Coeff-Com:  0.985D-01 0.434D-01-0.168D+00-0.120D+00 0.342D+00 0.797D+00
 Coeff:     -0.372D-04 0.112D-02-0.170D-02-0.128D-01-0.865D-02 0.284D-01
 Coeff:      0.985D-01 0.434D-01-0.168D+00-0.120D+00 0.342D+00 0.797D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.50D-07 MaxDP=9.11D-05 DE=-1.10D-07 OVMax= 1.64D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.52D-07    CP:  9.34D-01  1.06D+00  9.16D-01  1.04D+00  1.07D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.22D+00  1.27D+00
 E= -2900.78473133518     Delta-E=       -0.000000011697 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78473133518     IErMin=13 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.472D-04 0.777D-03-0.424D-03-0.488D-02-0.718D-02 0.255D-02
 Coeff-Com:  0.199D-01 0.706D-01-0.284D-01-0.113D+00-0.368D-01 0.247D+00
 Coeff-Com:  0.850D+00
 Coeff:     -0.472D-04 0.777D-03-0.424D-03-0.488D-02-0.718D-02 0.255D-02
 Coeff:      0.199D-01 0.706D-01-0.284D-01-0.113D+00-0.368D-01 0.247D+00
 Coeff:      0.850D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.54D-07 MaxDP=2.42D-05 DE=-1.17D-08 OVMax= 3.82D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  9.34D-01  1.06D+00  9.16D-01  1.04D+00  1.07D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.23D+00  1.33D+00  1.22D+00
 E= -2900.78473133999     Delta-E=       -0.000000004816 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78473133999     IErMin=14 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 4.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-06-0.209D-03 0.528D-03 0.345D-02 0.117D-02-0.102D-01
 Coeff-Com: -0.330D-01 0.471D-02 0.556D-01 0.149D-01-0.141D+00-0.236D+00
 Coeff-Com:  0.210D+00 0.113D+01
 Coeff:     -0.106D-06-0.209D-03 0.528D-03 0.345D-02 0.117D-02-0.102D-01
 Coeff:     -0.330D-01 0.471D-02 0.556D-01 0.149D-01-0.141D+00-0.236D+00
 Coeff:      0.210D+00 0.113D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=1.94D-05 DE=-4.82D-09 OVMax= 5.62D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.12D-07    CP:  9.34D-01  1.06D+00  9.16D-01  1.04D+00  1.07D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.24D+00  1.38D+00  1.48D+00  1.56D+00
 E= -2900.78473134514     Delta-E=       -0.000000005148 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78473134514     IErMin=15 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-04-0.770D-03 0.645D-03 0.574D-02 0.713D-02-0.916D-02
 Coeff-Com: -0.284D-01-0.610D-01 0.503D-01 0.103D+00-0.317D-01-0.316D+00
 Coeff-Com: -0.647D+00 0.486D+00 0.144D+01
 Coeff:      0.406D-04-0.770D-03 0.645D-03 0.574D-02 0.713D-02-0.916D-02
 Coeff:     -0.284D-01-0.610D-01 0.503D-01 0.103D+00-0.317D-01-0.316D+00
 Coeff:     -0.647D+00 0.486D+00 0.144D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=2.41D-05 DE=-5.15D-09 OVMax= 9.34D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.65D-08    CP:  9.34D-01  1.06D+00  9.16D-01  1.04D+00  1.07D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.24D+00  1.46D+00  1.75D+00  2.27D+00  2.59D+00
 E= -2900.78473135146     Delta-E=       -0.000000006326 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78473135146     IErMin=16 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-10 BMatP= 1.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.713D-05 0.392D-04-0.318D-03-0.183D-02 0.470D-03 0.753D-02
 Coeff-Com:  0.221D-01-0.159D-01-0.396D-01 0.115D-01 0.110D+00 0.132D+00
 Coeff-Com: -0.293D+00-0.104D+01 0.304D+00 0.180D+01
 Coeff:      0.713D-05 0.392D-04-0.318D-03-0.183D-02 0.470D-03 0.753D-02
 Coeff:      0.221D-01-0.159D-01-0.396D-01 0.115D-01 0.110D+00 0.132D+00
 Coeff:     -0.293D+00-0.104D+01 0.304D+00 0.180D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.13D-07 MaxDP=3.46D-05 DE=-6.33D-09 OVMax= 1.34D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.25D-07    CP:  9.34D-01  1.06D+00  9.16D-01  1.04D+00  1.07D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.25D+00  1.55D+00  2.14D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00
 E= -2900.78473135614     Delta-E=       -0.000000004674 Rises=F Damp=F
 DIIS: error= 3.90D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.78473135614     IErMin=17 ErrMin= 3.90D-07
 ErrMax= 3.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 7.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.905D-05 0.224D-03-0.274D-03-0.211D-02-0.185D-02 0.482D-02
 Coeff-Com:  0.133D-01 0.122D-01-0.240D-01-0.250D-01 0.373D-01 0.125D+00
 Coeff-Com:  0.119D+00-0.458D+00-0.363D+00 0.584D+00 0.978D+00
 Coeff:     -0.905D-05 0.224D-03-0.274D-03-0.211D-02-0.185D-02 0.482D-02
 Coeff:      0.133D-01 0.122D-01-0.240D-01-0.250D-01 0.373D-01 0.125D+00
 Coeff:      0.119D+00-0.458D+00-0.363D+00 0.584D+00 0.978D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=1.19D-05 DE=-4.67D-09 OVMax= 4.51D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.56D-08    CP:  9.34D-01  1.06D+00  9.16D-01  1.04D+00  1.07D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.26D+00  1.58D+00  2.25D+00  3.00D+00  3.00D+00
                    CP:  2.82D+00  1.46D+00
 E= -2900.78473135670     Delta-E=       -0.000000000557 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.78473135670     IErMin=18 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-11 BMatP= 1.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-05 0.377D-04-0.250D-05-0.153D-03-0.311D-03-0.808D-03
 Coeff-Com:  0.163D-03 0.340D-02 0.312D-02-0.740D-02-0.120D-01 0.424D-02
 Coeff-Com:  0.841D-01 0.926D-01-0.139D+00-0.190D+00 0.170D+00 0.992D+00
 Coeff:     -0.290D-05 0.377D-04-0.250D-05-0.153D-03-0.311D-03-0.808D-03
 Coeff:      0.163D-03 0.340D-02 0.312D-02-0.740D-02-0.120D-01 0.424D-02
 Coeff:      0.841D-01 0.926D-01-0.139D+00-0.190D+00 0.170D+00 0.992D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.11D-08 MaxDP=8.65D-06 DE=-5.57D-10 OVMax= 6.46D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  9.34D-01  1.06D+00  9.16D-01  1.04D+00  1.07D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.26D+00  1.59D+00  2.25D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.54D+00  1.06D+00
 E= -2900.78473135677     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.78473135677     IErMin=19 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-12 BMatP= 3.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-05-0.344D-04 0.519D-04 0.356D-03 0.315D-03-0.117D-02
 Coeff-Com: -0.215D-02-0.206D-02 0.529D-02 0.330D-02-0.970D-02-0.220D-01
 Coeff-Com: -0.370D-03 0.964D-01 0.311D-01-0.135D+00-0.131D+00 0.145D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.114D-05-0.344D-04 0.519D-04 0.356D-03 0.315D-03-0.117D-02
 Coeff:     -0.215D-02-0.206D-02 0.529D-02 0.330D-02-0.970D-02-0.220D-01
 Coeff:     -0.370D-03 0.964D-01 0.311D-01-0.135D+00-0.131D+00 0.145D+00
 Coeff:      0.102D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.78D-08 MaxDP=2.56D-06 DE=-7.55D-11 OVMax= 2.24D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.89D-09    CP:  9.34D-01  1.06D+00  9.16D-01  1.04D+00  1.07D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.26D+00  1.59D+00  2.26D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.56D+00  1.10D+00  1.43D+00
 E= -2900.78473135669     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 9.98D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.78473135677     IErMin=20 ErrMin= 9.98D-08
 ErrMax= 9.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 8.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.946D-06-0.168D-04 0.140D-04 0.120D-03 0.156D-03-0.760D-04
 Coeff-Com: -0.517D-03-0.139D-02 0.436D-03 0.281D-02 0.377D-03-0.669D-02
 Coeff-Com: -0.210D-01-0.603D-02 0.452D-01 0.260D-01-0.785D-01-0.287D+00
 Coeff-Com:  0.304D+00 0.102D+01
 Coeff:      0.946D-06-0.168D-04 0.140D-04 0.120D-03 0.156D-03-0.760D-04
 Coeff:     -0.517D-03-0.139D-02 0.436D-03 0.281D-02 0.377D-03-0.669D-02
 Coeff:     -0.210D-01-0.603D-02 0.452D-01 0.260D-01-0.785D-01-0.287D+00
 Coeff:      0.304D+00 0.102D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.60D-06 DE= 8.46D-11 OVMax= 2.25D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.78473135688     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 8.42D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78473135688     IErMin=20 ErrMin= 8.42D-08
 ErrMax= 8.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 4.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.955D-05-0.209D-04-0.124D-03-0.104D-03 0.539D-03 0.726D-03
 Coeff-Com:  0.717D-03-0.220D-02-0.962D-03 0.415D-02 0.858D-02-0.283D-02
 Coeff-Com: -0.409D-01-0.860D-02 0.587D-01 0.544D-01-0.685D-01-0.487D+00
 Coeff-Com:  0.122D-01 0.147D+01
 Coeff:      0.955D-05-0.209D-04-0.124D-03-0.104D-03 0.539D-03 0.726D-03
 Coeff:      0.717D-03-0.220D-02-0.962D-03 0.415D-02 0.858D-02-0.283D-02
 Coeff:     -0.409D-01-0.860D-02 0.587D-01 0.544D-01-0.685D-01-0.487D+00
 Coeff:      0.122D-01 0.147D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=2.13D-06 DE=-1.96D-10 OVMax= 3.02D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00
 E= -2900.78473135682     Delta-E=        0.000000000066 Rises=F Damp=F
 DIIS: error= 6.56D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.78473135688     IErMin=20 ErrMin= 6.56D-08
 ErrMax= 6.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 2.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-06 0.124D-04-0.435D-04-0.108D-03-0.307D-03 0.582D-03
 Coeff-Com:  0.703D-03-0.111D-02-0.156D-02 0.800D-03 0.129D-01 0.279D-01
 Coeff-Com: -0.266D-01-0.559D-01 0.411D-01 0.320D+00-0.152D+00-0.997D+00
 Coeff-Com: -0.385D+00 0.222D+01
 Coeff:     -0.292D-06 0.124D-04-0.435D-04-0.108D-03-0.307D-03 0.582D-03
 Coeff:      0.703D-03-0.111D-02-0.156D-02 0.800D-03 0.129D-01 0.279D-01
 Coeff:     -0.266D-01-0.559D-01 0.411D-01 0.320D+00-0.152D+00-0.997D+00
 Coeff:     -0.385D+00 0.222D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=1.56D-06 DE= 6.64D-11 OVMax= 5.13D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.30D-09    CP:  1.00D+00  1.91D+00
 E= -2900.78473135684     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 3.29D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.78473135688     IErMin=20 ErrMin= 3.29D-08
 ErrMax= 3.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-13 BMatP= 1.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.323D-06-0.802D-05-0.131D-03-0.285D-05 0.684D-04 0.486D-03
 Coeff-Com: -0.386D-03-0.125D-02-0.101D-02 0.541D-02 0.201D-01-0.617D-02
 Coeff-Com: -0.377D-01-0.438D-02 0.131D+00 0.137D+00-0.347D+00-0.757D+00
 Coeff-Com:  0.751D+00 0.111D+01
 Coeff:     -0.323D-06-0.802D-05-0.131D-03-0.285D-05 0.684D-04 0.486D-03
 Coeff:     -0.386D-03-0.125D-02-0.101D-02 0.541D-02 0.201D-01-0.617D-02
 Coeff:     -0.377D-01-0.438D-02 0.131D+00 0.137D+00-0.347D+00-0.757D+00
 Coeff:      0.751D+00 0.111D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.79D-09 MaxDP=7.43D-07 DE=-2.82D-11 OVMax= 3.01D-06

 Error on total polarization charges =  0.01374
 SCF Done:  E(UBHandHLYP) =  -2900.78473136     A.U. after   23 cycles
            NFock= 23  Conv=0.78D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896635214988D+03 PE=-1.079329784658D+04 EE= 3.036344780657D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Jun  1 19:44:16 2021, MaxMem=  4294967296 cpu:      7478.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.80377129D+02


 **** Warning!!: The largest beta MO coefficient is  0.79938111D+02

 Leave Link  801 at Tue Jun  1 19:44:16 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 19:44:17 2021, MaxMem=  4294967296 cpu:        20.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 19:44:17 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     249
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 19:53:39 2021, MaxMem=  4294967296 cpu:      8957.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.27D+02 2.53D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.34D+01 4.09D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.84D-01 1.28D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.32D-03 5.47D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.78D-05 7.35D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.24D-07 5.06D-05.
     94 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.52D-09 2.84D-06.
     41 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.37D-11 3.06D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.02D-13 2.37D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.47D-15 3.30D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 3.63D-16 1.53D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   755 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.70 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 20:42:15 2021, MaxMem=  4294967296 cpu:     46614.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     249
 Leave Link  701 at Tue Jun  1 20:42:30 2021, MaxMem=  4294967296 cpu:       238.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 20:42:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 20:49:34 2021, MaxMem=  4294967296 cpu:      6775.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.04881472D+00-3.03563410D+00-1.52760746D+00
 Polarizability= 1.90635054D+02-1.43842062D+00 1.75003906D+02
                -5.84990058D+00 4.29144465D+00 1.64453641D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000064760    0.000148515    0.000113708
      2        6          -0.000051969   -0.000096403   -0.000097179
      3        6           0.000049699    0.000086363    0.000059849
      4        1           0.000001495    0.000027965    0.000027995
      5        1           0.000013834   -0.000083709   -0.000023627
      6        1          -0.000013874   -0.000001207   -0.000007617
      7        7          -0.000111471   -0.000097051   -0.000173250
      8        1          -0.000077516   -0.000034848   -0.000010774
      9        1           0.000063594   -0.000043513    0.000091833
     10        1          -0.000026275   -0.000103058    0.000027540
     11        8           0.000005776   -0.000041375   -0.000009011
     12        1           0.000059544    0.000113443   -0.000067987
     13        8          -0.000680582    0.000237953    0.000155060
     14        1          -0.000028222   -0.000085026   -0.000070717
     15        6           0.000066042    0.000126082    0.000086160
     16        8           0.000478504   -0.000358827   -0.000773303
     17        1          -0.000002005    0.000124782   -0.000246013
     18        1           0.000449396   -0.000200118    0.000021435
     19        1           0.000066572   -0.000017810    0.000021975
     20        6          -0.000413314    0.000161933    0.000686852
     21        1          -0.000111790    0.000658077    0.000924145
     22        7           0.000427081   -0.000530060   -0.000394913
     23        6          -0.000124515    0.000001561    0.000036931
     24        1           0.000003658    0.000037837    0.000010541
     25        8           0.000174022    0.000069320   -0.000232016
     26        1           0.000001772   -0.000070507    0.000066337
     27        8          -0.000113945    0.000391917    0.000067477
     28        8           0.000316490   -0.000241510    0.000014868
     29       29          -0.000003053    0.000102174   -0.000067462
     30       17          -0.000123778   -0.000200986   -0.000082812
     31        1           0.000000468    0.000130505    0.000117189
     32        1          -0.000014892   -0.000035563   -0.000003477
     33        1          -0.000136350   -0.000144209   -0.000137642
     34        1          -0.000079633   -0.000032648   -0.000132093
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000924145 RMS     0.000227597
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 20:49:34 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002822203 RMS     0.000502334
 Search for a local minimum.
 Step number  10 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50233D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.96D-04 DEPred=-7.78D-04 R= 7.66D-01
 TightC=F SS=  1.41D+00  RLast= 4.99D-01 DXNew= 6.0000D-01 1.4977D+00
 Trust test= 7.66D-01 RLast= 4.99D-01 DXMaxT set to 6.00D-01
 ITU=  1  0 -1  0 -1  0  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00033   0.00096   0.00171   0.00179   0.00235
     Eigenvalues ---    0.00270   0.00273   0.00306   0.00413   0.00452
     Eigenvalues ---    0.00593   0.00648   0.00748   0.01017   0.01269
     Eigenvalues ---    0.01788   0.01882   0.01902   0.02016   0.02662
     Eigenvalues ---    0.02993   0.03303   0.03459   0.03673   0.03862
     Eigenvalues ---    0.04372   0.04552   0.04656   0.04727   0.04787
     Eigenvalues ---    0.04832   0.04924   0.05167   0.05334   0.05673
     Eigenvalues ---    0.05795   0.06069   0.07332   0.07770   0.08389
     Eigenvalues ---    0.08807   0.09602   0.10563   0.10879   0.11652
     Eigenvalues ---    0.12264   0.13208   0.13221   0.13651   0.14050
     Eigenvalues ---    0.14830   0.15156   0.15747   0.16156   0.16196
     Eigenvalues ---    0.16646   0.17132   0.19451   0.20235   0.20446
     Eigenvalues ---    0.21598   0.24639   0.25412   0.26070   0.26246
     Eigenvalues ---    0.26848   0.30526   0.31190   0.34079   0.35516
     Eigenvalues ---    0.35623   0.35833   0.35896   0.36052   0.36144
     Eigenvalues ---    0.36682   0.36762   0.38077   0.39479   0.41587
     Eigenvalues ---    0.43362   0.45375   0.47118   0.47457   0.49406
     Eigenvalues ---    0.51474   0.52000   0.55202   0.55406   0.56864
     Eigenvalues ---    0.57859   0.57982   0.81559   0.86187   0.89691
     Eigenvalues ---    2.50454
 RFO step:  Lambda=-3.50060481D-04 EMin= 3.27008972D-04
 Quintic linear search produced a step of -0.08793.
 Iteration  1 RMS(Cart)=  0.05908363 RMS(Int)=  0.00110428
 Iteration  2 RMS(Cart)=  0.00235591 RMS(Int)=  0.00013659
 Iteration  3 RMS(Cart)=  0.00000498 RMS(Int)=  0.00013654
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00013654
 ITry= 1 IFail=0 DXMaxC= 3.25D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85699  -0.00027   0.00003  -0.00003   0.00000   2.85699
    R2        2.46917  -0.00010   0.00006   0.00015   0.00021   2.46938
    R3        2.28326  -0.00071  -0.00006  -0.00025  -0.00031   2.28295
    R4        2.87410  -0.00001  -0.00011   0.00008  -0.00003   2.87407
    R5        2.78147   0.00056  -0.00016   0.00029   0.00012   2.78160
    R6        2.05462   0.00007   0.00003   0.00007   0.00010   2.05473
    R7        2.04791  -0.00002   0.00003  -0.00003  -0.00001   2.04790
    R8        2.05103  -0.00007  -0.00003  -0.00028  -0.00031   2.05073
    R9        2.04504   0.00000  -0.00001   0.00003   0.00002   2.04506
   R10        1.92384  -0.00003  -0.00019   0.00071   0.00052   1.92436
   R11        1.90518   0.00001   0.00003  -0.00006  -0.00003   1.90515
   R12        3.80787   0.00074  -0.00005   0.00052   0.00047   3.80834
   R13        1.81471  -0.00006  -0.00002  -0.00003  -0.00005   1.81466
   R14        2.04735   0.00006  -0.00002   0.00027   0.00025   2.04760
   R15        2.04939  -0.00044   0.00006  -0.00027  -0.00021   2.04918
   R16        2.04596   0.00004  -0.00001  -0.00012  -0.00013   2.04583
   R17        2.88531   0.00004   0.00010  -0.00102  -0.00092   2.88439
   R18        2.29875  -0.00004  -0.00003  -0.00043  -0.00046   2.29830
   R19        3.95405   0.00039  -0.00600   0.06707   0.06107   4.01512
   R20        1.90716   0.00018   0.00009   0.00016   0.00025   1.90741
   R21        2.84497   0.00037  -0.00026   0.00047   0.00022   2.84519
   R22        2.45202   0.00014   0.00008   0.00059   0.00067   2.45269
   R23        1.92213   0.00012   0.00009  -0.00055  -0.00046   1.92167
   R24        3.67103   0.00009  -0.00177   0.02260   0.02085   3.69188
   R25        4.22566   0.00012  -0.00369   0.01360   0.00977   4.23543
   R26        2.77430   0.00046   0.00017   0.00026   0.00043   2.77473
   R27        3.81137   0.00087  -0.00017   0.00487   0.00470   3.81607
   R28        2.04860  -0.00001  -0.00005   0.00038   0.00032   2.04892
   R29        1.81507   0.00003  -0.00009  -0.00008  -0.00017   1.81490
   R30        1.80589   0.00018   0.00005  -0.00033  -0.00028   1.80561
   R31        1.80016  -0.00003  -0.00005   0.00010   0.00005   1.80021
   R32        1.81031   0.00015   0.00005   0.00067   0.00103   1.81134
   R33        1.80024  -0.00001  -0.00001   0.00003   0.00002   1.80026
   R34        4.37040   0.00025   0.00084   0.00228   0.00312   4.37352
    A1        1.98717  -0.00008   0.00000   0.00107   0.00108   1.98825
    A2        2.14792   0.00024  -0.00011  -0.00115  -0.00126   2.14666
    A3        2.14730  -0.00016   0.00011   0.00010   0.00021   2.14750
    A4        1.98191  -0.00070   0.00057  -0.00042   0.00014   1.98205
    A5        1.89546   0.00106  -0.00026  -0.00219  -0.00244   1.89302
    A6        1.81977   0.00001  -0.00002   0.00151   0.00148   1.82125
    A7        1.97393  -0.00046  -0.00026  -0.00023  -0.00049   1.97344
    A8        1.90722   0.00024   0.00005   0.00089   0.00095   1.90816
    A9        1.87652  -0.00009  -0.00009   0.00066   0.00057   1.87709
   A10        1.90729   0.00006  -0.00011   0.00047   0.00036   1.90765
   A11        1.93726  -0.00009   0.00000  -0.00050  -0.00050   1.93676
   A12        1.93051   0.00002   0.00013  -0.00004   0.00009   1.93060
   A13        1.89635   0.00001  -0.00007  -0.00036  -0.00043   1.89592
   A14        1.89438  -0.00002  -0.00004   0.00003  -0.00001   1.89437
   A15        1.89723   0.00003   0.00007   0.00040   0.00048   1.89771
   A16        1.92871  -0.00072   0.00031  -0.00635  -0.00604   1.92267
   A17        1.89929  -0.00069  -0.00020   0.00000  -0.00020   1.89909
   A18        1.97107   0.00279  -0.00016   0.00050   0.00033   1.97140
   A19        1.85240   0.00033  -0.00048   0.00517   0.00469   1.85709
   A20        1.91442  -0.00082   0.00068  -0.00003   0.00064   1.91507
   A21        1.89373  -0.00104  -0.00018   0.00116   0.00098   1.89471
   A22        1.92348  -0.00013  -0.00008  -0.00058  -0.00066   1.92283
   A23        1.90254  -0.00010  -0.00021  -0.00103  -0.00124   1.90131
   A24        1.89245   0.00004   0.00013   0.00001   0.00014   1.89259
   A25        1.90587  -0.00019   0.00004  -0.00126  -0.00122   1.90465
   A26        1.90560  -0.00006  -0.00017  -0.00011  -0.00029   1.90532
   A27        1.93324   0.00029  -0.00002   0.00128   0.00126   1.93450
   A28        1.92355   0.00001   0.00023   0.00106   0.00129   1.92484
   A29        2.38158  -0.00134   0.00230  -0.01883  -0.01653   2.36506
   A30        2.13207   0.00127   0.00040   0.00131   0.00170   2.13378
   A31        2.15526  -0.00066   0.00004   0.00023   0.00026   2.15552
   A32        1.99532  -0.00060  -0.00048  -0.00123  -0.00172   1.99360
   A33        2.75776   0.00017   0.00331  -0.00801  -0.00588   2.75189
   A34        2.33605   0.00012   0.00330  -0.02131  -0.01681   2.31924
   A35        1.84596   0.00032   0.00056  -0.00075  -0.00018   1.84578
   A36        1.92237  -0.00026   0.00004   0.00030   0.00034   1.92271
   A37        1.86610  -0.00064  -0.00147  -0.00655  -0.00801   1.85809
   A38        1.94585  -0.00084  -0.00087  -0.00176  -0.00264   1.94321
   A39        1.90443  -0.00014   0.00069   0.00494   0.00562   1.91005
   A40        1.97315   0.00149   0.00101   0.00337   0.00437   1.97752
   A41        1.91061  -0.00013  -0.00052   0.00697   0.00645   1.91706
   A42        1.94474  -0.00015  -0.00037   0.00044   0.00005   1.94478
   A43        1.91156  -0.00009   0.00001  -0.00296  -0.00295   1.90861
   A44        1.87329   0.00085   0.00052   0.00136   0.00187   1.87516
   A45        1.88374  -0.00022   0.00036  -0.00385  -0.00348   1.88026
   A46        1.93842  -0.00024   0.00002  -0.00183  -0.00181   1.93661
   A47        1.94669   0.00004   0.00006   0.00084   0.00090   1.94759
   A48        1.85672   0.00002   0.00025  -0.00048  -0.00023   1.85649
   A49        2.24959   0.00003   0.00101  -0.00824  -0.00722   2.24237
   A50        1.85705  -0.00002   0.00005  -0.00138  -0.00128   1.85577
   A51        1.63054  -0.00057  -0.00200  -0.00161  -0.00361   1.62693
   A52        1.64745  -0.00047  -0.00109   0.00084  -0.00026   1.64719
   A53        2.41854   0.00051   0.00461  -0.02060  -0.01599   2.40255
   A54        3.27799  -0.00103  -0.00309  -0.00077  -0.00387   3.27412
   A55        3.14043  -0.00282  -0.00673  -0.00283  -0.00957   3.13086
    D1        0.71937   0.00002  -0.00226  -0.00787  -0.01012   0.70925
    D2        2.93153  -0.00027  -0.00238  -0.01022  -0.01260   2.91893
    D3       -1.35483   0.00009  -0.00261  -0.00969  -0.01229  -1.36713
    D4       -2.46403   0.00012  -0.00234  -0.00716  -0.00950  -2.47352
    D5       -0.25187  -0.00016  -0.00246  -0.00952  -0.01198  -0.26384
    D6        1.74496   0.00020  -0.00269  -0.00898  -0.01167   1.73329
    D7        3.07711   0.00015   0.00056   0.00212   0.00268   3.07979
    D8       -0.02270   0.00003   0.00065   0.00145   0.00209  -0.02060
    D9       -3.11271   0.00023   0.00015  -0.00419  -0.00404  -3.11674
   D10        1.07933   0.00024   0.00030  -0.00373  -0.00343   1.07590
   D11       -1.02816   0.00025   0.00012  -0.00388  -0.00376  -1.03193
   D12        1.00015  -0.00026   0.00026  -0.00068  -0.00043   0.99973
   D13       -1.09099  -0.00025   0.00040  -0.00022   0.00018  -1.09081
   D14        3.08470  -0.00024   0.00022  -0.00038  -0.00015   3.08455
   D15       -1.08940  -0.00002   0.00050  -0.00198  -0.00148  -1.09088
   D16        3.10264   0.00000   0.00065  -0.00152  -0.00087   3.10177
   D17        0.99515   0.00000   0.00047  -0.00168  -0.00121   0.99394
   D18       -1.65882   0.00016   0.00219   0.02111   0.02330  -1.63552
   D19        2.59691   0.00058   0.00272   0.01845   0.02117   2.61808
   D20        0.49294   0.00057   0.00319   0.01666   0.01986   0.51279
   D21        0.55792  -0.00027   0.00255   0.01866   0.02121   0.57913
   D22       -1.46953   0.00015   0.00307   0.01600   0.01907  -1.45046
   D23        2.70968   0.00014   0.00354   0.01422   0.01776   2.72745
   D24        2.66500  -0.00032   0.00239   0.02009   0.02248   2.68748
   D25        0.63755   0.00010   0.00292   0.01742   0.02034   0.65789
   D26       -1.46643   0.00009   0.00339   0.01564   0.01903  -1.44740
   D27        1.46234   0.00000  -0.00414  -0.00125  -0.00540   1.45694
   D28       -2.66119   0.00043  -0.00336  -0.00916  -0.01252  -2.67372
   D29       -0.64481  -0.00020  -0.00367  -0.00237  -0.00603  -0.65084
   D30       -3.10094   0.00042   0.00136   0.00230   0.00366  -3.09728
   D31        1.11290  -0.00045   0.00127  -0.00411  -0.00284   1.11006
   D32       -1.03880   0.00002   0.00150   0.00000   0.00150  -1.03730
   D33        1.08684   0.00048   0.00161   0.00358   0.00519   1.09203
   D34       -0.98250  -0.00039   0.00152  -0.00283  -0.00131  -0.98381
   D35       -3.13420   0.00009   0.00175   0.00128   0.00303  -3.13118
   D36       -1.02389   0.00036   0.00169   0.00217   0.00386  -1.02002
   D37       -3.09323  -0.00051   0.00160  -0.00423  -0.00264  -3.09587
   D38        1.03826  -0.00004   0.00182  -0.00012   0.00170   1.03995
   D39       -3.06385  -0.00040   0.01299  -0.08812  -0.07512  -3.13897
   D40        0.11481  -0.00049   0.01401  -0.09901  -0.08500   0.02981
   D41       -3.10721   0.00019  -0.02420   0.05115   0.02695  -3.08026
   D42       -1.81175  -0.00026   0.00082  -0.03906  -0.03825  -1.85000
   D43        0.30145  -0.00001   0.00038  -0.03369  -0.03330   0.26815
   D44        2.39203   0.00005   0.00089  -0.03720  -0.03631   2.35572
   D45        1.29591  -0.00019  -0.00010  -0.02907  -0.02918   1.26673
   D46       -2.87407   0.00006  -0.00054  -0.02371  -0.02424  -2.89831
   D47       -0.78350   0.00012  -0.00003  -0.02722  -0.02725  -0.81074
   D48        0.01345   0.00007  -0.00269   0.00785   0.00515   0.01860
   D49       -3.09370  -0.00004  -0.00177  -0.00231  -0.00407  -3.09778
   D50       -1.67952   0.00014  -0.00829   0.16454   0.15627  -1.52325
   D51        2.51420   0.00072  -0.00820   0.16560   0.15742   2.67163
   D52        0.32241  -0.00050  -0.00939   0.15890   0.14954   0.47195
   D53       -1.43388   0.00009  -0.00369   0.06908   0.06536  -1.36852
   D54        2.75985   0.00067  -0.00360   0.07014   0.06651   2.82636
   D55        0.56806  -0.00055  -0.00478   0.06343   0.05862   0.62668
   D56        2.43993  -0.00021   0.00532  -0.17134  -0.16605   2.27388
   D57       -2.57202   0.00043   0.00133   0.02695   0.02828  -2.54374
   D58        1.61961   0.00014   0.00185   0.01732   0.01917   1.63877
   D59       -0.43571   0.00003   0.00109   0.02216   0.02325  -0.41246
   D60       -0.52836   0.00014   0.00151   0.02514   0.02665  -0.50170
   D61       -2.61992  -0.00014   0.00203   0.01551   0.01754  -2.60238
   D62        1.60795  -0.00025   0.00127   0.02035   0.02162   1.62957
   D63        1.62483   0.00043   0.00250   0.03285   0.03536   1.66019
   D64       -0.46673   0.00014   0.00303   0.02322   0.02624  -0.44048
   D65       -2.52204   0.00003   0.00227   0.02806   0.03032  -2.49172
   D66        1.08372   0.00018   0.00598  -0.01631  -0.01033   1.07339
   D67       -0.90515   0.00020   0.00576  -0.01448  -0.00871  -0.91386
   D68       -3.08105   0.00034   0.00564  -0.01834  -0.01271  -3.09376
   D69        2.53756  -0.00003   0.01327  -0.04108  -0.02781   2.50974
   D70        2.32027   0.00002   0.00051  -0.01189  -0.01138   2.30889
         Item               Value     Threshold  Converged?
 Maximum Force            0.002822     0.000450     NO 
 RMS     Force            0.000502     0.000300     NO 
 Maximum Displacement     0.324715     0.001800     NO 
 RMS     Displacement     0.059904     0.001200     NO 
 Predicted change in Energy=-1.930757D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 20:49:34 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.884372    0.172192    1.300216
      2          6           0       -2.575522    0.492369   -0.005733
      3          6           0       -3.550040    1.655977    0.091439
      4          1           0       -4.022465    1.808926   -0.871802
      5          1           0       -3.037214    2.569370    0.374947
      6          1           0       -4.319852    1.448193    0.823132
      7          7           0       -1.547964    0.685571   -1.041812
      8          1           0       -3.121886   -0.415133   -0.251043
      9          1           0       -1.311271    1.672791   -1.121603
     10          1           0       -1.929962    0.411402   -1.933606
     11          8           0       -2.667487    0.238334    2.344208
     12          1           0       -2.189831   -0.027307    3.133774
     13          8           0       -0.724356   -0.158569    1.366804
     14          1           0        3.061424   -1.554754    2.194750
     15          6           0        2.731960   -0.550073    1.957822
     16          8           0        1.351731    1.341568   -0.407194
     17          1           0        2.310171   -1.513314   -1.152090
     18          1           0        1.714213   -0.421414    2.309262
     19          1           0        3.376730    0.151749    2.471391
     20          6           0        2.420614    1.073065    0.107154
     21          1           0        1.751362   -2.100331    0.245572
     22          7           0        1.903681   -1.237373   -0.270371
     23          6           0        2.815966   -0.339049    0.448462
     24          1           0        2.995903    2.855335    0.236698
     25          8           0        3.302319    1.967110    0.435545
     26          1           0        3.839717   -0.483436    0.121861
     27          8           0       -0.460738    3.370107   -1.421263
     28          8           0        0.816048   -3.708992    0.840694
     29         29           0        0.122639   -0.389106   -0.701903
     30         17           0       -0.757207   -2.303340   -1.659967
     31          1           0        0.384822    3.119726   -1.053437
     32          1           0       -0.674755    4.220082   -1.048106
     33          1           0        0.175993   -3.690187    0.127434
     34          1           0        1.142729   -4.602839    0.883889
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511855   0.000000
     3  C    2.537166   1.520891   0.000000
     4  H    3.459480   2.139402   1.083703   0.000000
     5  H    2.816316   2.161483   1.085198   1.761640   0.000000
     6  H    2.790583   2.154832   1.082201   1.758228   1.761553
     7  N    2.421121   1.471959   2.496849   2.722863   2.788149
     8  H    2.069492   1.087314   2.142454   2.478472   3.050622
     9  H    2.906106   2.058371   2.546338   2.726078   2.454057
    10  H    3.242978   2.034699   2.876531   2.731130   3.348470
    11  O    1.306737   2.365420   2.804208   3.826937   3.073828
    12  H    1.869502   3.205514   3.733553   4.772309   3.882257
    13  O    1.208087   2.394659   3.592161   4.445212   3.711435
    14  H    5.314455   6.388114   7.644878   8.420188   7.583764
    15  C    4.718542   5.754268   6.914736   7.693758   6.746836
    16  O    3.841231   4.038023   4.937089   5.414450   4.624077
    17  H    5.142851   5.404340   6.777377   7.156683   6.898890
    18  H    3.784224   4.959438   6.078376   6.928424   5.938217
    19  H    5.389922   6.456118   7.477099   8.286812   7.167890
    20  C    4.557178   5.031036   5.999061   6.558438   5.665557
    21  H    4.415336   5.050463   6.499113   7.061720   6.689792
    22  N    4.336238   4.808878   6.184291   6.690356   6.270581
    23  C    4.804168   5.474093   6.680841   7.288418   6.536363
    24  H    5.669869   6.056663   6.656495   7.182008   6.041473
    25  O    5.556182   6.076068   6.868045   7.442220   6.368365
    26  H    5.880779   6.490283   7.693278   8.249618   7.528338
    27  O    4.433942   3.841538   3.843214   3.927479   3.241262
    28  O    4.750475   5.465402   6.957514   7.535998   7.381218
    29  Cu   2.889919   2.922623   4.277888   4.694901   4.460590
    30  Cl   4.020129   3.722734   5.152041   5.309787   5.751749
    31  H    4.401918   4.094426   4.351602   4.601669   3.748800
    32  H    4.833550   4.312227   4.017519   4.129397   3.214209
    33  H    4.531941   5.008228   6.516601   6.990405   7.040456
    34  H    5.669003   6.370084   7.862751   8.418576   8.316943
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.426802   0.000000
     8  H    2.461901   2.077040   0.000000
     9  H    3.589428   1.018329   2.897521   0.000000
    10  H    3.792903   1.008161   2.221455   1.622723   0.000000
    11  O    2.551027   3.594229   2.714558   3.988588   4.344374
    12  H    3.471766   4.284356   3.532156   4.665880   5.092969
    13  O    3.975532   2.681852   2.903688   3.144919   3.559643
    14  H    8.085929   6.061422   6.746403   6.366766   6.769270
    15  C    7.416781   5.370509   6.258179   5.547225   6.148265
    16  O    5.804475   3.039951   4.808704   2.776990   3.736931
    17  H    7.525239   4.442123   5.614724   4.823592   4.721654
    18  H    6.489526   4.805924   5.472024   5.030913   5.654690
    19  H    7.977148   6.072904   7.068593   6.099224   6.901622
    20  C    6.788757   4.149684   5.749986   3.974479   4.850774
    21  H    7.055865   4.506013   5.180257   5.048301   4.960823
    22  N    6.865885   4.025753   5.092423   4.419228   4.492396
    23  C    7.365766   4.723838   5.979397   4.852494   5.362952
    24  H    7.472899   5.195112   6.954222   4.668527   5.911614
    25  O    7.649640   5.229739   6.885993   4.878171   5.950619
    26  H    8.414365   5.634520   6.971918   5.720857   6.189901
    27  O    4.860434   2.921092   4.772753   1.922000   3.342910
    28  O    7.278346   5.333345   5.248687   6.110621   5.675822
    29  Cu   5.043523   2.015287   3.275804   2.546304   2.524099
    30  Cl   5.738659   3.152935   3.337978   4.050486   2.969857
    31  H    5.333806   3.108200   5.043418   2.230471   3.669869
    32  H    4.946881   3.640783   5.301790   2.626641   4.106787
    33  H    6.862912   4.846279   4.663178   5.703822   5.050343
    34  H    8.152207   6.238224   6.083740   7.030481   6.520914
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960279   0.000000
    13  O    2.211020   2.299354   0.000000
    14  H    6.004825   5.548922   4.119096   0.000000
    15  C    5.470367   5.087256   3.528271   1.083542   0.000000
    16  O    4.994142   5.191814   3.115705   4.252275   3.328158
    17  H    6.330043   6.389590   4.169953   3.430369   3.282878
    18  H    4.431228   4.009575   2.627533   1.764242   1.084377
    19  H    6.046175   5.608690   4.258557   1.757299   1.082606
    20  C    5.620494   5.623828   3.604784   3.416742   2.481226
    21  H    5.422163   5.307743   3.340177   2.411060   2.509317
    22  N    5.468941   5.459790   3.278832   2.741883   2.474524
    23  C    5.830565   5.689120   3.661940   2.141894   1.526354
    24  H    6.585156   6.602614   4.919459   4.825675   3.824753
    25  O    6.501557   6.435981   4.647565   3.944155   2.996473
    26  H    6.914006   6.755377   4.741960   2.459742   2.145301
    27  O    5.371826   5.939743   4.504926   7.052335   6.081065
    28  O    5.475121   5.277151   3.905783   3.393512   3.859723
    29  Cu   4.178191   4.493421   2.247242   4.287866   3.729424
    30  Cl   5.112992   5.496607   3.709779   5.477332   5.323216
    31  H    5.400278   5.836556   4.223157   6.290126   5.295674
    32  H    5.597597   6.150112   5.000682   7.604200   6.587540
    33  H    5.332236   5.296404   3.849545   4.142413   4.443378
    34  H    6.331448   6.091259   4.844663   3.832828   4.483737
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.102229   0.000000
    18  H    3.258624   3.678093   0.000000
    19  H    3.715177   4.127905   1.766002   0.000000
    20  C    1.216206   2.878758   2.753497   2.711567   0.000000
    21  H    3.525972   1.615646   2.660631   3.559207   3.246151
    22  N    2.640891   1.009358   2.712231   3.408342   2.397471
    23  C    2.387594   2.048534   2.164076   2.155825   1.505610
    24  H    2.325809   4.635090   4.083544   3.528208   1.877293
    25  O    2.215018   3.951999   3.426068   2.728688   1.297907
    26  H    3.130593   2.241230   3.050629   2.477521   2.106363
    27  O    2.903162   5.621227   5.746552   6.343244   3.989317
    28  O    5.229946   3.320330   3.711005   4.911373   5.097134
    29  Cu   2.143071   2.500361   3.406063   4.577273   2.841338
    30  Cl   4.393451   3.207941   5.040272   6.339165   4.961992
    31  H    2.124710   5.018143   5.061097   5.494071   3.111309
    32  H    3.578163   6.464706   6.206655   6.734442   4.562855
    33  H    5.194877   3.306157   4.220352   5.522620   5.265672
    34  H    6.086588   3.879858   4.454503   5.487899   5.869599
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.016904   0.000000
    23  C    2.068008   1.468323   0.000000
    24  H    5.109558   4.266184   3.206448   0.000000
    25  O    4.357251   3.566963   2.356921   0.960403   0.000000
    26  H    2.644027   2.114356   1.084242   3.445664   2.528314
    27  O    6.131673   5.305083   5.290605   3.868100   4.424561
    28  O    1.953657   2.919985   3.938278   6.943124   6.209978
    29  Cu   2.545337   2.019378   2.929139   4.434300   4.117756
    30  Cl   3.156772   3.185528   4.590368   6.655457   6.253613
    31  H    5.550122   4.680218   4.486568   2.924397   3.472374
    32  H    6.892551   6.085804   5.933845   4.121527   4.805644
    33  H    2.241292   3.026459   4.278159   7.127952   6.471002
    34  H    2.653381   3.638369   4.601003   7.712164   6.930302
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.977035   0.000000
    28  O    4.479231   7.540575   0.000000
    29  Cu   3.808432   3.871626   3.725865   0.000000
    30  Cl   5.255347   5.686200   3.271742   2.314370   0.000000
    31  H    5.128392   0.955488   7.099654   3.536130   5.575101
    32  H    6.623621   0.952631   8.286149   4.690448   6.552572
    33  H    4.868897   7.256145   0.958522   3.404084   2.447245
    34  H    4.982360   8.452970   0.952654   4.616370   3.920288
                   31         32         33         34
    31  H    0.000000
    32  H    1.527584   0.000000
    33  H    6.914694   8.042264   0.000000
    34  H    7.997855   9.213023   1.529620   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.83D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.795894    0.377742   -1.460129
      2          6           0       -2.647492    0.296964   -0.213550
      3          6           0       -3.930828   -0.496618   -0.404306
      4          1           0       -4.497236   -0.489186    0.519566
      5          1           0       -3.714790   -1.526322   -0.670183
      6          1           0       -4.538622   -0.056540   -1.184098
      7          7           0       -1.813893   -0.210538    0.888366
      8          1           0       -2.894283    1.331659    0.011734
      9          1           0       -1.909213   -1.221596    0.963655
     10          1           0       -2.154018    0.172928    1.756500
     11          8           0       -2.480077    0.561617   -2.558149
     12          1           0       -1.885813    0.659766   -3.306048
     13          8           0       -0.589294    0.322340   -1.437302
     14          1           0        3.494153    0.440411   -1.965011
     15          6           0        2.846401   -0.406821   -1.773495
     16          8           0        0.766441   -1.755952    0.446923
     17          1           0        2.523244    0.647740    1.318552
     18          1           0        1.869338   -0.206011   -2.198817
     19          1           0        3.271319   -1.278421   -2.254945
     20          6           0        1.900238   -1.842439    0.015432
     21          1           0        2.284503    1.378735   -0.102350
     22          7           0        2.116584    0.513327    0.404569
     23          6           0        2.747264   -0.630110   -0.266820
     24          1           0        1.888292   -3.715431   -0.111006
     25          8           0        2.474491   -2.971194   -0.268661
     26          1           0        3.736828   -0.817975    0.134490
     27          8           0       -1.665714   -3.100566    1.286555
     28          8           0        1.954571    3.199925   -0.727799
     29         29           0        0.131665    0.276388    0.690655
     30         17           0       -0.163733    2.373250    1.624581
     31          1           0       -0.759643   -3.132888    0.984978
     32          1           0       -2.110122   -3.839242    0.881134
     33          1           0        1.290720    3.387261   -0.062238
     34          1           0        2.550205    3.943410   -0.728672
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4000929      0.3309345      0.2574169
 Leave Link  202 at Tue Jun  1 20:49:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1955.5836378377 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2612
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.30D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     170
 GePol: Fraction of low-weight points (<1% of avg)   =       6.51%
 GePol: Cavity surface area                          =    341.737 Ang**2
 GePol: Cavity volume                                =    359.334 Ang**3
 Leave Link  301 at Tue Jun  1 20:49:34 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.03D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   533   533   533   533   533 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 20:49:35 2021, MaxMem=  4294967296 cpu:        11.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 20:49:35 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999779    0.012734    0.000414    0.016728 Ang=   2.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.40587048505    
 Leave Link  401 at Tue Jun  1 20:49:39 2021, MaxMem=  4294967296 cpu:        62.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20467632.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2593.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   1667    591.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2593.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.34D-07 for   2202   2184.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for   1279.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.16D-15 for   1667    591.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for     83.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.35D-16 for   2590    297.
 E= -2900.77996673724    
 DIIS: error= 1.51D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77996673724     IErMin= 1 ErrMin= 1.51D-03
 ErrMax= 1.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 1.47D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.455 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.35D-03 MaxDP=2.94D-01              OVMax= 1.59D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.32D-03    CP:  1.01D+00
 E= -2900.78474879084     Delta-E=       -0.004782053603 Rises=F Damp=F
 DIIS: error= 2.76D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.78474879084     IErMin= 2 ErrMin= 2.76D-04
 ErrMax= 2.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-04 BMatP= 1.47D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
 Coeff-Com: -0.908D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.905D-01 0.109D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.63D-04 MaxDP=3.91D-02 DE=-4.78D-03 OVMax= 4.11D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.16D-04    CP:  1.02D+00  1.07D+00
 E= -2900.78488684442     Delta-E=       -0.000138053577 Rises=F Damp=F
 DIIS: error= 2.41D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.78488684442     IErMin= 3 ErrMin= 2.41D-04
 ErrMax= 2.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 4.25D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
 Coeff-Com: -0.582D-01 0.503D+00 0.555D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.580D-01 0.502D+00 0.556D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.10D-05 MaxDP=3.45D-03 DE=-1.38D-04 OVMax= 1.35D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.71D-05    CP:  1.01D+00  1.07D+00  1.01D+00
 E= -2900.78492527592     Delta-E=       -0.000038431495 Rises=F Damp=F
 DIIS: error= 8.90D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78492527592     IErMin= 4 ErrMin= 8.90D-05
 ErrMax= 8.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.39D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.889D-02 0.313D-01 0.218D+00 0.759D+00
 Coeff:     -0.889D-02 0.313D-01 0.218D+00 0.759D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=2.97D-03 DE=-3.84D-05 OVMax= 5.67D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  1.01D+00  1.07D+00  1.07D+00  1.02D+00
 E= -2900.78492912314     Delta-E=       -0.000003847219 Rises=F Damp=F
 DIIS: error= 6.76D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78492912314     IErMin= 5 ErrMin= 6.76D-05
 ErrMax= 6.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-06 BMatP= 2.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-02-0.479D-01 0.560D-01 0.449D+00 0.541D+00
 Coeff:      0.226D-02-0.479D-01 0.560D-01 0.449D+00 0.541D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.18D-06 MaxDP=5.41D-04 DE=-3.85D-06 OVMax= 3.00D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.30D-06    CP:  1.01D+00  1.07D+00  1.10D+00  1.06D+00  8.31D-01
 E= -2900.78493043366     Delta-E=       -0.000001310529 Rises=F Damp=F
 DIIS: error= 3.33D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78493043366     IErMin= 6 ErrMin= 3.33D-05
 ErrMax= 3.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-07 BMatP= 7.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-02-0.261D-01-0.173D-02 0.108D+00 0.230D+00 0.688D+00
 Coeff:      0.209D-02-0.261D-01-0.173D-02 0.108D+00 0.230D+00 0.688D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.11D-06 MaxDP=5.09D-04 DE=-1.31D-06 OVMax= 2.91D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.78D-06    CP:  1.01D+00  1.07D+00  1.10D+00  1.08D+00  8.34D-01
                    CP:  1.25D+00
 E= -2900.78493099376     Delta-E=       -0.000000560100 Rises=F Damp=F
 DIIS: error= 3.10D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78493099376     IErMin= 7 ErrMin= 3.10D-05
 ErrMax= 3.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 8.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.545D-04 0.553D-02-0.181D-01-0.105D+00-0.929D-01 0.237D+00
 Coeff-Com:  0.973D+00
 Coeff:      0.545D-04 0.553D-02-0.181D-01-0.105D+00-0.929D-01 0.237D+00
 Coeff:      0.973D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=5.02D-04 DE=-5.60D-07 OVMax= 4.24D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  1.01D+00  1.07D+00  1.11D+00  1.09D+00  8.98D-01
                    CP:  1.49D+00  1.45D+00
 E= -2900.78493164369     Delta-E=       -0.000000649928 Rises=F Damp=F
 DIIS: error= 2.63D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78493164369     IErMin= 8 ErrMin= 2.63D-05
 ErrMax= 2.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 4.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-02 0.183D-01-0.403D-02-0.973D-01-0.165D+00-0.337D+00
 Coeff-Com:  0.303D+00 0.128D+01
 Coeff:     -0.129D-02 0.183D-01-0.403D-02-0.973D-01-0.165D+00-0.337D+00
 Coeff:      0.303D+00 0.128D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=1.98D-04 DE=-6.50D-07 OVMax= 6.22D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  1.01D+00  1.07D+00  1.11D+00  1.09D+00  9.49D-01
                    CP:  1.80D+00  2.01D+00  1.79D+00
 E= -2900.78493240175     Delta-E=       -0.000000758054 Rises=F Damp=F
 DIIS: error= 2.02D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78493240175     IErMin= 9 ErrMin= 2.02D-05
 ErrMax= 2.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 2.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.664D-03 0.306D-02 0.169D-01 0.668D-01 0.189D-01-0.398D+00
 Coeff-Com: -0.920D+00 0.589D+00 0.162D+01
 Coeff:     -0.664D-03 0.306D-02 0.169D-01 0.668D-01 0.189D-01-0.398D+00
 Coeff:     -0.920D+00 0.589D+00 0.162D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.87D-06 MaxDP=3.29D-04 DE=-7.58D-07 OVMax= 1.03D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  1.01D+00  1.07D+00  1.11D+00  1.08D+00  1.01D+00
                    CP:  2.16D+00  2.90D+00  3.00D+00  2.53D+00
 E= -2900.78493320839     Delta-E=       -0.000000806644 Rises=F Damp=F
 DIIS: error= 9.86D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78493320839     IErMin=10 ErrMin= 9.86D-06
 ErrMax= 9.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.665D-03-0.111D-01 0.457D-02 0.692D-01 0.100D+00 0.146D+00
 Coeff-Com: -0.351D+00-0.685D+00 0.266D+00 0.146D+01
 Coeff:      0.665D-03-0.111D-01 0.457D-02 0.692D-01 0.100D+00 0.146D+00
 Coeff:     -0.351D+00-0.685D+00 0.266D+00 0.146D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.07D-06 MaxDP=2.59D-04 DE=-8.07D-07 OVMax= 8.09D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.11D-06    CP:  1.01D+00  1.07D+00  1.12D+00  1.09D+00  1.01D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
 E= -2900.78493344902     Delta-E=       -0.000000240628 Rises=F Damp=F
 DIIS: error= 1.77D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78493344902     IErMin=11 ErrMin= 1.77D-06
 ErrMax= 1.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-09 BMatP= 4.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-03-0.261D-02-0.550D-03 0.543D-02 0.205D-01 0.623D-01
 Coeff-Com:  0.480D-01-0.202D+00-0.128D+00 0.266D+00 0.932D+00
 Coeff:      0.209D-03-0.261D-02-0.550D-03 0.543D-02 0.205D-01 0.623D-01
 Coeff:      0.480D-01-0.202D+00-0.128D+00 0.266D+00 0.932D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.21D-07 MaxDP=1.04D-04 DE=-2.41D-07 OVMax= 1.11D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.34D-07    CP:  1.01D+00  1.07D+00  1.11D+00  1.09D+00  1.03D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.10D+00
 E= -2900.78493345508     Delta-E=       -0.000000006065 Rises=F Damp=F
 DIIS: error= 6.42D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78493345508     IErMin=12 ErrMin= 6.42D-07
 ErrMax= 6.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-10 BMatP= 3.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-04 0.662D-03-0.816D-03-0.772D-02-0.762D-02 0.176D-02
 Coeff-Com:  0.653D-01 0.298D-01-0.831D-01-0.122D+00 0.331D+00 0.793D+00
 Coeff:     -0.187D-04 0.662D-03-0.816D-03-0.772D-02-0.762D-02 0.176D-02
 Coeff:      0.653D-01 0.298D-01-0.831D-01-0.122D+00 0.331D+00 0.793D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=3.24D-05 DE=-6.06D-09 OVMax= 2.08D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.76D-08    CP:  1.01D+00  1.07D+00  1.11D+00  1.09D+00  1.03D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.12D+00  1.11D+00
 E= -2900.78493345572     Delta-E=       -0.000000000636 Rises=F Damp=F
 DIIS: error= 5.82D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78493345572     IErMin=13 ErrMin= 5.82D-07
 ErrMax= 5.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 8.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-04 0.626D-03-0.291D-03-0.390D-02-0.628D-02-0.717D-02
 Coeff-Com:  0.204D-01 0.420D-01-0.195D-01-0.892D-01 0.201D-01 0.343D+00
 Coeff-Com:  0.700D+00
 Coeff:     -0.347D-04 0.626D-03-0.291D-03-0.390D-02-0.628D-02-0.717D-02
 Coeff:      0.204D-01 0.420D-01-0.195D-01-0.892D-01 0.201D-01 0.343D+00
 Coeff:      0.700D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.29D-08 MaxDP=7.88D-06 DE=-6.36D-10 OVMax= 8.15D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.93D-08    CP:  1.01D+00  1.07D+00  1.11D+00  1.09D+00  1.03D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.13D+00  1.11D+00  1.16D+00
 E= -2900.78493345588     Delta-E=       -0.000000000165 Rises=F Damp=F
 DIIS: error= 5.76D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78493345588     IErMin=14 ErrMin= 5.76D-07
 ErrMax= 5.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 2.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-05-0.372D-04 0.139D-03 0.107D-02 0.703D-03-0.256D-02
 Coeff-Com: -0.120D-01 0.155D-02 0.170D-01 0.127D-01-0.817D-01-0.126D+00
 Coeff-Com:  0.162D+00 0.103D+01
 Coeff:     -0.236D-05-0.372D-04 0.139D-03 0.107D-02 0.703D-03-0.256D-02
 Coeff:     -0.120D-01 0.155D-02 0.170D-01 0.127D-01-0.817D-01-0.126D+00
 Coeff:      0.162D+00 0.103D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.86D-08 MaxDP=5.22D-06 DE=-1.65D-10 OVMax= 9.58D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.75D-08    CP:  1.01D+00  1.07D+00  1.11D+00  1.09D+00  1.03D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.13D+00  1.14D+00  1.31D+00  1.33D+00
 E= -2900.78493345617     Delta-E=       -0.000000000289 Rises=F Damp=F
 DIIS: error= 4.87D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78493345617     IErMin=15 ErrMin= 4.87D-07
 ErrMax= 4.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-11 BMatP= 1.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-04-0.497D-03 0.286D-03 0.323D-02 0.523D-02 0.438D-02
 Coeff-Com: -0.172D-01-0.328D-01 0.184D-01 0.723D-01-0.367D-01-0.295D+00
 Coeff-Com: -0.506D+00 0.267D+00 0.152D+01
 Coeff:      0.264D-04-0.497D-03 0.286D-03 0.323D-02 0.523D-02 0.438D-02
 Coeff:     -0.172D-01-0.328D-01 0.184D-01 0.723D-01-0.367D-01-0.295D+00
 Coeff:     -0.506D+00 0.267D+00 0.152D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.59D-08 MaxDP=5.92D-06 DE=-2.89D-10 OVMax= 1.69D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  1.01D+00  1.07D+00  1.11D+00  1.09D+00  1.03D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.13D+00  1.17D+00  1.45D+00  1.94D+00  2.59D+00
 E= -2900.78493345641     Delta-E=       -0.000000000242 Rises=F Damp=F
 DIIS: error= 3.49D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78493345641     IErMin=16 ErrMin= 3.49D-07
 ErrMax= 3.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 8.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-05-0.735D-07-0.131D-03-0.891D-03-0.735D-03 0.438D-02
 Coeff-Com:  0.123D-01-0.504D-02-0.196D-01-0.666D-02 0.952D-01 0.115D+00
 Coeff-Com: -0.262D+00-0.115D+01 0.215D+00 0.200D+01
 Coeff:      0.493D-05-0.735D-07-0.131D-03-0.891D-03-0.735D-03 0.438D-02
 Coeff:      0.123D-01-0.504D-02-0.196D-01-0.666D-02 0.952D-01 0.115D+00
 Coeff:     -0.262D+00-0.115D+01 0.215D+00 0.200D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.80D-08 MaxDP=8.80D-06 DE=-2.42D-10 OVMax= 2.87D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.48D-08    CP:  1.01D+00  1.07D+00  1.11D+00  1.09D+00  1.03D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.13D+00  1.18D+00  1.64D+00  2.89D+00  3.00D+00
                    CP:  2.57D+00
 E= -2900.78493345675     Delta-E=       -0.000000000331 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.78493345675     IErMin=17 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 4.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.767D-05 0.187D-03-0.171D-03-0.160D-02-0.231D-02 0.258D-03
 Coeff-Com:  0.115D-01 0.101D-01-0.152D-01-0.296D-01 0.557D-01 0.161D+00
 Coeff-Com:  0.722D-01-0.592D+00-0.478D+00 0.856D+00 0.952D+00
 Coeff:     -0.767D-05 0.187D-03-0.171D-03-0.160D-02-0.231D-02 0.258D-03
 Coeff:      0.115D-01 0.101D-01-0.152D-01-0.296D-01 0.557D-01 0.161D+00
 Coeff:      0.722D-01-0.592D+00-0.478D+00 0.856D+00 0.952D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.15D-08 MaxDP=3.50D-06 DE=-3.31D-10 OVMax= 1.28D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  1.01D+00  1.07D+00  1.11D+00  1.09D+00  1.03D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.13D+00  1.17D+00  1.74D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.50D+00
 E= -2900.78493345680     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 4.52D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.78493345680     IErMin=18 ErrMin= 4.52D-08
 ErrMax= 4.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 1.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-05 0.185D-04 0.210D-05-0.469D-05-0.514D-04-0.860D-03
 Coeff-Com: -0.104D-02 0.186D-02 0.212D-02-0.170D-02-0.110D-01-0.614D-02
 Coeff-Com:  0.448D-01 0.158D+00-0.760D-01-0.286D+00 0.787D-01 0.110D+01
 Coeff:     -0.166D-05 0.185D-04 0.210D-05-0.469D-05-0.514D-04-0.860D-03
 Coeff:     -0.104D-02 0.186D-02 0.212D-02-0.170D-02-0.110D-01-0.614D-02
 Coeff:      0.448D-01 0.158D+00-0.760D-01-0.286D+00 0.787D-01 0.110D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.70D-06 DE=-5.18D-11 OVMax= 3.16D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.00D-09    CP:  1.01D+00  1.07D+00  1.11D+00  1.09D+00  1.03D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.13D+00  1.18D+00  1.75D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.59D+00  1.36D+00
 E= -2900.78493345673     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 2.90D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2900.78493345680     IErMin=19 ErrMin= 2.90D-08
 ErrMax= 2.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-13 BMatP= 1.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-05-0.374D-04 0.347D-04 0.354D-03 0.434D-03-0.498D-04
 Coeff-Com: -0.274D-02-0.178D-02 0.345D-02 0.614D-02-0.136D-01-0.362D-01
 Coeff-Com: -0.111D-01 0.155D+00 0.100D+00-0.236D+00-0.205D+00 0.155D+00
 Coeff-Com:  0.109D+01
 Coeff:      0.139D-05-0.374D-04 0.347D-04 0.354D-03 0.434D-03-0.498D-04
 Coeff:     -0.274D-02-0.178D-02 0.345D-02 0.614D-02-0.136D-01-0.362D-01
 Coeff:     -0.111D-01 0.155D+00 0.100D+00-0.236D+00-0.205D+00 0.155D+00
 Coeff:      0.109D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.03D-09 MaxDP=9.75D-07 DE= 6.28D-11 OVMax= 1.12D-06

 Error on total polarization charges =  0.01374
 SCF Done:  E(UBHandHLYP) =  -2900.78493346     A.U. after   19 cycles
            NFock= 19  Conv=0.50D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896624519660D+03 PE=-1.078534036569D+04 EE= 3.032347274731D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Jun  1 20:56:15 2021, MaxMem=  4294967296 cpu:      6265.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.84192993D+02


 **** Warning!!: The largest beta MO coefficient is  0.83866032D+02

 Leave Link  801 at Tue Jun  1 20:56:15 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 20:56:16 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 20:56:16 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 21:05:44 2021, MaxMem=  4294967296 cpu:      9029.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.27D+02 2.60D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.35D+01 4.12D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.83D-01 1.32D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.36D-03 5.37D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.86D-05 7.51D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.25D-07 5.13D-05.
     94 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.57D-09 2.73D-06.
     41 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.44D-11 3.15D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.10D-13 2.33D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.73D-15 3.53D-09.
      1 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 4.56D-16 1.47D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   754 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.72 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 21:54:03 2021, MaxMem=  4294967296 cpu:     46309.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Tue Jun  1 21:54:18 2021, MaxMem=  4294967296 cpu:       247.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 21:54:19 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 22:01:17 2021, MaxMem=  4294967296 cpu:      6678.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 9.57305465D-01-3.12906027D+00-1.38934380D+00
 Polarizability= 1.90998746D+02-2.00479328D+00 1.75426964D+02
                -5.83744952D+00 4.72842769D+00 1.63737097D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000832   -0.000080851   -0.000037188
      2        6           0.000091615    0.000061344    0.000096112
      3        6          -0.000004144   -0.000003953    0.000006437
      4        1          -0.000007994   -0.000022173   -0.000007067
      5        1          -0.000080908   -0.000015710   -0.000031331
      6        1          -0.000003409   -0.000004799   -0.000006356
      7        7           0.000037672    0.000002229   -0.000044716
      8        1           0.000020815    0.000048314   -0.000005639
      9        1          -0.000002160   -0.000040730    0.000032138
     10        1           0.000000398    0.000004316   -0.000035499
     11        8          -0.000011615   -0.000012264   -0.000005883
     12        1          -0.000001198    0.000024583    0.000002723
     13        8          -0.000061030   -0.000036205    0.000031584
     14        1          -0.000033346   -0.000011410   -0.000027639
     15        6           0.000039022   -0.000008234    0.000021481
     16        8           0.000013142   -0.000067420   -0.000146983
     17        1           0.000010279    0.000017272    0.000024403
     18        1           0.000073509   -0.000010817    0.000023817
     19        1          -0.000006845    0.000002199    0.000006167
     20        6          -0.000062368   -0.000039222    0.000032902
     21        1          -0.000283769    0.000268244    0.000280220
     22        7           0.000125377   -0.000029991   -0.000162167
     23        6          -0.000031985   -0.000021259    0.000034757
     24        1           0.000007810    0.000012277   -0.000021931
     25        8           0.000031801   -0.000054416    0.000050671
     26        1          -0.000036283   -0.000020664   -0.000028008
     27        8           0.000002918    0.000048874    0.000015080
     28        8          -0.000081112   -0.000008750   -0.000205051
     29       29           0.000047300    0.000050474   -0.000077485
     30       17           0.000046065   -0.000054769    0.000013433
     31        1           0.000005513    0.000023565    0.000024282
     32        1          -0.000003184    0.000001458    0.000018096
     33        1           0.000177087   -0.000039020    0.000177732
     34        1          -0.000019804    0.000017507   -0.000049089
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000283769 RMS     0.000071534
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 22:01:18 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000402424 RMS     0.000083056
 Search for a local minimum.
 Step number  11 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .83056D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.02D-04 DEPred=-1.93D-04 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 3.86D-01 DXNew= 1.0091D+00 1.1573D+00
 Trust test= 1.05D+00 RLast= 3.86D-01 DXMaxT set to 1.01D+00
 ITU=  1  1  0 -1  0 -1  0  1  1  1  0
     Eigenvalues ---    0.00034   0.00065   0.00157   0.00197   0.00221
     Eigenvalues ---    0.00231   0.00264   0.00282   0.00321   0.00414
     Eigenvalues ---    0.00589   0.00619   0.00700   0.00950   0.01220
     Eigenvalues ---    0.01663   0.01886   0.01902   0.01938   0.02749
     Eigenvalues ---    0.02959   0.03326   0.03473   0.03618   0.03878
     Eigenvalues ---    0.04366   0.04563   0.04663   0.04723   0.04791
     Eigenvalues ---    0.04853   0.04892   0.05123   0.05269   0.05730
     Eigenvalues ---    0.05787   0.06070   0.07004   0.07848   0.08150
     Eigenvalues ---    0.08778   0.09602   0.10432   0.10776   0.11332
     Eigenvalues ---    0.12190   0.13209   0.13217   0.13556   0.14068
     Eigenvalues ---    0.14871   0.15092   0.15650   0.16032   0.16168
     Eigenvalues ---    0.16557   0.18210   0.19171   0.20243   0.20355
     Eigenvalues ---    0.21213   0.24899   0.25303   0.25985   0.26563
     Eigenvalues ---    0.27292   0.30426   0.31265   0.33946   0.35537
     Eigenvalues ---    0.35623   0.35819   0.35871   0.36060   0.36110
     Eigenvalues ---    0.36700   0.36742   0.37718   0.39429   0.41591
     Eigenvalues ---    0.43184   0.45482   0.47145   0.47489   0.49171
     Eigenvalues ---    0.51575   0.52339   0.55110   0.55341   0.56908
     Eigenvalues ---    0.57850   0.57966   0.79523   0.86580   0.89080
     Eigenvalues ---    2.57016
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10
 RFO step:  Lambda=-3.62215107D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.02D-04 SmlDif=  1.00D-05
 RMS Error=  0.6894941911D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.17168   -0.17168
 Iteration  1 RMS(Cart)=  0.05988484 RMS(Int)=  0.00084584
 Iteration  2 RMS(Cart)=  0.00196217 RMS(Int)=  0.00006995
 Iteration  3 RMS(Cart)=  0.00000136 RMS(Int)=  0.00006995
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006995
 ITry= 1 IFail=0 DXMaxC= 3.15D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85699   0.00000   0.00000   0.00013   0.00013   2.85712
    R2        2.46938   0.00001   0.00004  -0.00026  -0.00022   2.46915
    R3        2.28295  -0.00005  -0.00005   0.00018   0.00013   2.28308
    R4        2.87407   0.00003  -0.00001  -0.00103  -0.00104   2.87303
    R5        2.78160   0.00010   0.00002  -0.00049  -0.00047   2.78113
    R6        2.05473  -0.00005   0.00002   0.00017   0.00019   2.05491
    R7        2.04790   0.00000   0.00000   0.00011   0.00010   2.04801
    R8        2.05073  -0.00006  -0.00005  -0.00020  -0.00025   2.05048
    R9        2.04506   0.00000   0.00000   0.00009   0.00009   2.04516
   R10        1.92436  -0.00004   0.00009   0.00021   0.00030   1.92466
   R11        1.90515   0.00003  -0.00001   0.00022   0.00022   1.90537
   R12        3.80834  -0.00003   0.00008  -0.00250  -0.00242   3.80592
   R13        1.81466   0.00000  -0.00001   0.00009   0.00008   1.81474
   R14        2.04760  -0.00001   0.00004  -0.00002   0.00002   2.04762
   R15        2.04918  -0.00007  -0.00004   0.00007   0.00003   2.04921
   R16        2.04583   0.00000  -0.00002  -0.00006  -0.00009   2.04574
   R17        2.88439   0.00001  -0.00016   0.00005  -0.00011   2.88428
   R18        2.29830   0.00003  -0.00008   0.00022   0.00014   2.29843
   R19        4.01512   0.00004   0.01048  -0.00211   0.00838   4.02350
   R20        1.90741  -0.00002   0.00004  -0.00032  -0.00028   1.90713
   R21        2.84519  -0.00006   0.00004  -0.00014  -0.00011   2.84508
   R22        2.45269   0.00000   0.00012  -0.00011   0.00000   2.45269
   R23        1.92167  -0.00006  -0.00008  -0.00002  -0.00010   1.92157
   R24        3.69188  -0.00004   0.00358  -0.00145   0.00212   3.69399
   R25        4.23543   0.00000   0.00168  -0.00016   0.00147   4.23690
   R26        2.77473  -0.00012   0.00007  -0.00066  -0.00059   2.77414
   R27        3.81607  -0.00009   0.00081  -0.00358  -0.00278   3.81330
   R28        2.04892  -0.00002   0.00006  -0.00013  -0.00007   2.04885
   R29        1.81490   0.00001  -0.00003  -0.00005  -0.00008   1.81482
   R30        1.80561   0.00000  -0.00005   0.00003  -0.00002   1.80559
   R31        1.80021   0.00001   0.00001  -0.00002  -0.00001   1.80021
   R32        1.81134  -0.00024   0.00018  -0.00065  -0.00033   1.81102
   R33        1.80026  -0.00003   0.00000  -0.00002  -0.00002   1.80024
   R34        4.37352   0.00002   0.00054   0.00131   0.00185   4.37537
    A1        1.98825  -0.00004   0.00018   0.00232   0.00251   1.99076
    A2        2.14666   0.00007  -0.00022  -0.00296  -0.00318   2.14348
    A3        2.14750  -0.00003   0.00004   0.00054   0.00058   2.14808
    A4        1.98205   0.00000   0.00002   0.00671   0.00674   1.98879
    A5        1.89302   0.00007  -0.00042  -0.00367  -0.00411   1.88891
    A6        1.82125  -0.00003   0.00025  -0.00255  -0.00230   1.81895
    A7        1.97344   0.00001  -0.00008   0.00254   0.00246   1.97590
    A8        1.90816  -0.00004   0.00016  -0.00102  -0.00085   1.90731
    A9        1.87709  -0.00002   0.00010  -0.00290  -0.00281   1.87428
   A10        1.90765  -0.00004   0.00006  -0.00053  -0.00047   1.90718
   A11        1.93676   0.00010  -0.00009   0.00201   0.00193   1.93869
   A12        1.93060  -0.00002   0.00002  -0.00032  -0.00031   1.93030
   A13        1.89592  -0.00002  -0.00007  -0.00029  -0.00037   1.89556
   A14        1.89437   0.00000   0.00000  -0.00087  -0.00087   1.89350
   A15        1.89771  -0.00003   0.00008  -0.00006   0.00002   1.89773
   A16        1.92267   0.00003  -0.00104  -0.00036  -0.00139   1.92127
   A17        1.89909  -0.00005  -0.00003   0.00000  -0.00002   1.89907
   A18        1.97140   0.00003   0.00006  -0.00995  -0.00990   1.96150
   A19        1.85709   0.00001   0.00081   0.00094   0.00173   1.85882
   A20        1.91507   0.00000   0.00011   0.00543   0.00552   1.92058
   A21        1.89471  -0.00002   0.00017   0.00461   0.00476   1.89947
   A22        1.92283   0.00001  -0.00011   0.00007  -0.00004   1.92278
   A23        1.90131  -0.00002  -0.00021  -0.00009  -0.00031   1.90100
   A24        1.89259   0.00003   0.00002   0.00038   0.00040   1.89299
   A25        1.90465  -0.00005  -0.00021  -0.00035  -0.00056   1.90409
   A26        1.90532  -0.00003  -0.00005  -0.00032  -0.00037   1.90494
   A27        1.93450   0.00007   0.00022   0.00014   0.00036   1.93486
   A28        1.92484   0.00000   0.00022   0.00025   0.00047   1.92532
   A29        2.36506  -0.00030  -0.00284   0.00011  -0.00273   2.36233
   A30        2.13378   0.00026   0.00029   0.00076   0.00105   2.13483
   A31        2.15552  -0.00005   0.00004   0.00002   0.00006   2.15558
   A32        1.99360  -0.00021  -0.00030  -0.00080  -0.00110   1.99250
   A33        2.75189   0.00001  -0.00101  -0.00233  -0.00394   2.74794
   A34        2.31924   0.00007  -0.00289  -0.00574  -0.00802   2.31122
   A35        1.84578   0.00013  -0.00003   0.00055   0.00052   1.84630
   A36        1.92271  -0.00011   0.00006   0.00082   0.00087   1.92358
   A37        1.85809  -0.00008  -0.00138   0.00324   0.00186   1.85994
   A38        1.94321  -0.00015  -0.00045   0.00106   0.00060   1.94381
   A39        1.91005  -0.00021   0.00097  -0.00811  -0.00714   1.90291
   A40        1.97752   0.00040   0.00075   0.00241   0.00315   1.98067
   A41        1.91706  -0.00001   0.00111  -0.00039   0.00072   1.91778
   A42        1.94478   0.00000   0.00001   0.00073   0.00073   1.94552
   A43        1.90861  -0.00001  -0.00051   0.00002  -0.00048   1.90813
   A44        1.87516   0.00011   0.00032   0.00086   0.00118   1.87633
   A45        1.88026  -0.00003  -0.00060  -0.00019  -0.00078   1.87948
   A46        1.93661  -0.00007  -0.00031  -0.00106  -0.00137   1.93524
   A47        1.94759   0.00000   0.00015   0.00030   0.00045   1.94805
   A48        1.85649  -0.00001  -0.00004  -0.00023  -0.00027   1.85622
   A49        2.24237  -0.00002  -0.00124  -0.00549  -0.00673   2.23565
   A50        1.85577  -0.00005  -0.00022  -0.00046  -0.00059   1.85518
   A51        1.62693   0.00000  -0.00062  -0.00016  -0.00078   1.62614
   A52        1.64719  -0.00029  -0.00004  -0.00424  -0.00429   1.64290
   A53        2.40255   0.00008  -0.00275   0.00830   0.00555   2.40810
   A54        3.27412  -0.00029  -0.00066  -0.00441  -0.00507   3.26905
   A55        3.13086   0.00018  -0.00164   0.01840   0.01675   3.14762
    D1        0.70925  -0.00007  -0.00174  -0.03674  -0.03848   0.67077
    D2        2.91893   0.00001  -0.00216  -0.03133  -0.03350   2.88543
    D3       -1.36713   0.00000  -0.00211  -0.03746  -0.03957  -1.40669
    D4       -2.47352  -0.00007  -0.00163  -0.03929  -0.04092  -2.51444
    D5       -0.26384   0.00001  -0.00206  -0.03388  -0.03594  -0.29979
    D6        1.73329   0.00000  -0.00200  -0.04001  -0.04201   1.69128
    D7        3.07979   0.00003   0.00046  -0.00240  -0.00194   3.07784
    D8       -0.02060   0.00002   0.00036   0.00025   0.00061  -0.02000
    D9       -3.11674   0.00007  -0.00069   0.01251   0.01182  -3.10492
   D10        1.07590   0.00006  -0.00059   0.01196   0.01137   1.08728
   D11       -1.03193   0.00004  -0.00065   0.01091   0.01027  -1.02166
   D12        0.99973  -0.00003  -0.00007   0.00998   0.00990   1.00963
   D13       -1.09081  -0.00004   0.00003   0.00943   0.00946  -1.08136
   D14        3.08455  -0.00006  -0.00003   0.00838   0.00835   3.09290
   D15       -1.09088   0.00002  -0.00025   0.01272   0.01246  -1.07842
   D16        3.10177   0.00001  -0.00015   0.01216   0.01201   3.11378
   D17        0.99394  -0.00001  -0.00021   0.01112   0.01091   1.00485
   D18       -1.63552  -0.00003   0.00400   0.04824   0.05224  -1.58328
   D19        2.61808  -0.00003   0.00363   0.04731   0.05095   2.66903
   D20        0.51279   0.00001   0.00341   0.04791   0.05133   0.56413
   D21        0.57913   0.00004   0.00364   0.05605   0.05969   0.63882
   D22       -1.45046   0.00004   0.00327   0.05512   0.05840  -1.39206
   D23        2.72745   0.00008   0.00305   0.05573   0.05878   2.78623
   D24        2.68748  -0.00002   0.00386   0.05437   0.05822   2.74569
   D25        0.65789  -0.00002   0.00349   0.05344   0.05693   0.71482
   D26       -1.44740   0.00002   0.00327   0.05405   0.05731  -1.39008
   D27        1.45694  -0.00013  -0.00093  -0.03161  -0.03253   1.42441
   D28       -2.67372  -0.00007  -0.00215  -0.03509  -0.03726  -2.71098
   D29       -0.65084  -0.00007  -0.00104  -0.02841  -0.02942  -0.68026
   D30       -3.09728   0.00005   0.00063  -0.00385  -0.00322  -3.10050
   D31        1.11006  -0.00008  -0.00049  -0.00512  -0.00561   1.10445
   D32       -1.03730   0.00000   0.00026  -0.00429  -0.00403  -1.04134
   D33        1.09203   0.00006   0.00089  -0.00360  -0.00271   1.08933
   D34       -0.98381  -0.00007  -0.00022  -0.00487  -0.00510  -0.98891
   D35       -3.13118   0.00001   0.00052  -0.00404  -0.00352  -3.13470
   D36       -1.02002   0.00005   0.00066  -0.00345  -0.00279  -1.02281
   D37       -3.09587  -0.00008  -0.00045  -0.00473  -0.00518  -3.10105
   D38        1.03995   0.00000   0.00029  -0.00389  -0.00360   1.03635
   D39       -3.13897  -0.00009  -0.01290  -0.06834  -0.08124   3.06297
   D40        0.02981  -0.00008  -0.01459  -0.06724  -0.08183  -0.05202
   D41       -3.08026   0.00003   0.00463   0.05261   0.05724  -3.02302
   D42       -1.85000  -0.00004  -0.00657  -0.00174  -0.00830  -1.85830
   D43        0.26815   0.00002  -0.00572  -0.00055  -0.00627   0.26188
   D44        2.35572  -0.00001  -0.00623  -0.00143  -0.00767   2.34805
   D45        1.26673  -0.00005  -0.00501  -0.00274  -0.00775   1.25898
   D46       -2.89831   0.00002  -0.00416  -0.00155  -0.00571  -2.90402
   D47       -0.81074  -0.00002  -0.00468  -0.00243  -0.00711  -0.81785
   D48        0.01860  -0.00002   0.00088  -0.00366  -0.00278   0.01582
   D49       -3.09778  -0.00003  -0.00070  -0.00266  -0.00336  -3.10114
   D50       -1.52325   0.00003   0.02683   0.07578   0.10258  -1.42067
   D51        2.67163   0.00017   0.02703   0.07389   0.10089   2.77251
   D52        0.47195  -0.00009   0.02567   0.07601   0.10166   0.57361
   D53       -1.36852   0.00000   0.01122   0.03974   0.05099  -1.31753
   D54        2.82636   0.00014   0.01142   0.03785   0.04929   2.87566
   D55        0.62668  -0.00012   0.01006   0.03997   0.05007   0.67675
   D56        2.27388  -0.00003  -0.02851  -0.06415  -0.09273   2.18115
   D57       -2.54374   0.00008   0.00486   0.01978   0.02464  -2.51910
   D58        1.63877   0.00002   0.00329   0.01927   0.02256   1.66134
   D59       -0.41246   0.00003   0.00399   0.01957   0.02357  -0.38889
   D60       -0.50170   0.00008   0.00458   0.02161   0.02619  -0.47551
   D61       -2.60238   0.00002   0.00301   0.02111   0.02412  -2.57826
   D62        1.62957   0.00003   0.00371   0.02141   0.02512   1.65470
   D63        1.66019  -0.00001   0.00607   0.01350   0.01957   1.67976
   D64       -0.44048  -0.00007   0.00451   0.01299   0.01749  -0.42299
   D65       -2.49172  -0.00006   0.00521   0.01329   0.01850  -2.47322
   D66        1.07339  -0.00009  -0.00177  -0.02960  -0.03137   1.04202
   D67       -0.91386  -0.00010  -0.00149  -0.02802  -0.02951  -0.94337
   D68       -3.09376  -0.00004  -0.00218  -0.02491  -0.02709  -3.12085
   D69        2.50974  -0.00002  -0.00477  -0.02621  -0.03099   2.47876
   D70        2.30889   0.00000  -0.00195  -0.00581  -0.00773   2.30115
         Item               Value     Threshold  Converged?
 Maximum Force            0.000402     0.000450     YES
 RMS     Force            0.000083     0.000300     YES
 Maximum Displacement     0.315243     0.001800     NO 
 RMS     Displacement     0.059939     0.001200     NO 
 Predicted change in Energy=-3.735365D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 22:01:19 2021, MaxMem=  4294967296 cpu:        13.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.879072    0.194059    1.291963
      2          6           0       -2.569294    0.478051   -0.022897
      3          6           0       -3.600665    1.592708    0.049612
      4          1           0       -4.072509    1.707070   -0.919314
      5          1           0       -3.137934    2.535374    0.322791
      6          1           0       -4.365483    1.356961    0.778133
      7          7           0       -1.535770    0.709696   -1.044711
      8          1           0       -3.067307   -0.456395   -0.270406
      9          1           0       -1.305210    1.700685   -1.090513
     10          1           0       -1.909512    0.460568   -1.947414
     11          8           0       -2.664756    0.269373    2.333251
     12          1           0       -2.185087    0.024473    3.128335
     13          8           0       -0.715061   -0.121033    1.365673
     14          1           0        3.076429   -1.545980    2.194002
     15          6           0        2.763776   -0.538134    1.947862
     16          8           0        1.383586    1.341759   -0.433130
     17          1           0        2.289815   -1.559101   -1.130357
     18          1           0        1.754675   -0.383829    2.313670
     19          1           0        3.430497    0.157692    2.441063
     20          6           0        2.451803    1.062289    0.076913
     21          1           0        1.714776   -2.087620    0.284148
     22          7           0        1.891756   -1.245494   -0.257598
     23          6           0        2.827772   -0.351049    0.434426
     24          1           0        3.059274    2.836093    0.175693
     25          8           0        3.350878    1.945686    0.386490
     26          1           0        3.843910   -0.517498    0.094929
     27          8           0       -0.462593    3.412094   -1.312858
     28          8           0        0.761726   -3.691088    0.868730
     29         29           0        0.129945   -0.371708   -0.709789
     30         17           0       -0.762733   -2.281677   -1.666859
     31          1           0        0.394048    3.144367   -0.985099
     32          1           0       -0.669461    4.235775   -0.881286
     33          1           0        0.132949   -3.670518    0.145784
     34          1           0        1.087932   -4.585001    0.913888
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511925   0.000000
     3  C    2.542350   1.520343   0.000000
     4  H    3.462675   2.138622   1.083758   0.000000
     5  H    2.829450   2.162274   1.085065   1.761347   0.000000
     6  H    2.792598   2.154164   1.082250   1.757764   1.761497
     7  N    2.417392   1.471712   2.498209   2.728649   2.787488
     8  H    2.067847   1.087414   2.141427   2.472265   3.050829
     9  H    2.876705   2.057315   2.565280   2.772597   2.460287
    10  H    3.250464   2.034548   2.851290   2.699874   3.311748
    11  O    1.306619   2.367297   2.800384   3.824647   3.066042
    12  H    1.869402   3.206807   3.733866   4.772521   3.883763
    13  O    1.208154   2.392741   3.604946   4.453716   3.743583
    14  H    5.329015   6.394180   7.683317   8.448810   7.666629
    15  C    4.745771   5.775652   6.974952   7.745736   6.849634
    16  O    3.864984   4.066884   5.013859   5.489882   4.737118
    17  H    5.130382   5.383995   6.784098   7.154830   6.952469
    18  H    3.818632   4.989899   6.141036   6.984276   6.035144
    19  H    5.432611   6.493937   7.564096   8.365871   7.299639
    20  C    4.581119   5.055959   6.075728   6.631355   5.785810
    21  H    4.374642   5.003020   6.469447   7.024291   6.702415
    22  N    4.323493   4.788180   6.190029   6.687897   6.318987
    23  C    4.815277   5.479496   6.726893   7.326824   6.628239
    24  H    5.710837   6.105783   6.776186   7.303155   6.206244
    25  O    5.589316   6.113100   6.968647   7.541137   6.515863
    26  H    5.889968   6.491086   7.738005   8.285354   7.623523
    27  O    4.375758   3.835466   3.874789   4.011668   3.255985
    28  O    4.716705   5.410399   6.900719   7.463716   7.367105
    29  Cu   2.891929   2.912010   4.284049   4.693170   4.494038
    30  Cl   4.016230   3.685427   5.100097   5.236750   5.727501
    31  H    4.365364   4.100789   4.408628   4.692577   3.815278
    32  H    4.745697   4.297289   4.055162   4.239875   3.230252
    33  H    4.505209   4.953907   6.453733   6.909325   7.017343
    34  H    5.637860   6.315645   7.803461   8.341519   8.301029
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.427680   0.000000
     8  H    2.464337   2.074831   0.000000
     9  H    3.602118   1.018486   2.903542   0.000000
    10  H    3.776761   1.008276   2.234651   1.623992   0.000000
    11  O    2.548277   3.588749   2.732731   3.952111   4.350982
    12  H    3.471758   4.278487   3.544149   4.624126   5.101896
    13  O    3.981865   2.678363   2.884837   3.114447   3.569526
    14  H    8.112571   6.070397   6.708651   6.366132   6.785069
    15  C    7.469001   5.385041   6.239304   5.549835   6.165240
    16  O    5.875303   3.048963   4.803154   2.791166   3.730154
    17  H    7.512573   4.448582   5.536626   4.853040   4.730855
    18  H    6.545575   4.827167   5.471217   5.029568   5.682966
    19  H    8.061072   6.092547   7.067575   6.105716   6.918536
    20  C    6.859587   4.157295   5.734772   3.985672   4.845724
    21  H    7.005620   4.489643   5.082986   5.035997   4.960705
    22  N    6.855549   4.023711   5.021469   4.426546   4.496194
    23  C    7.401240   4.727952   5.938000   4.859691   5.364116
    24  H    7.594589   5.208203   6.969539   4.684138   5.902503
    25  O    7.748691   5.239784   6.884374   4.890881   5.943432
    26  H    8.448343   5.634336   6.921136   5.730536   6.183012
    27  O    4.881431   2.920028   4.778750   1.920511   3.347797
    28  O    7.195782   5.320399   5.140269   6.097711   5.683522
    29  Cu   5.040941   2.014005   3.228413   2.549398   2.526615
    30  Cl   5.674282   3.151661   3.254657   4.060254   2.985585
    31  H    5.381165   3.107309   5.045518   2.232220   3.665408
    32  H    4.970093   3.634616   5.304650   2.621953   4.114189
    33  H    6.775788   4.836132   4.554716   5.696187   5.061520
    34  H    8.066293   6.225250   5.976115   7.018162   6.529126
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960321   0.000000
    13  O    2.211319   2.299809   0.000000
    14  H    6.022965   5.569816   4.134248   0.000000
    15  C    5.501777   5.118719   3.551791   1.083555   0.000000
    16  O    5.019159   5.211017   3.127263   4.255182   3.332873
    17  H    6.315669   6.377218   4.162630   3.416182   3.277567
    18  H    4.467485   4.043774   2.658449   1.764072   1.084394
    19  H    6.097229   5.659052   4.291829   1.757526   1.082560
    20  C    5.647916   5.647034   3.618036   3.416912   2.481759
    21  H    5.379084   5.268707   3.307759   2.407284   2.503847
    22  N    5.456109   5.449588   3.270309   2.739358   2.474839
    23  C    5.844513   5.703237   3.670395   2.141447   1.526297
    24  H    6.633825   6.642787   4.940269   4.824565   3.822736
    25  O    6.541236   6.469597   4.664975   3.941339   2.991978
    26  H    6.927625   6.770826   4.749336   2.460266   2.144872
    27  O    5.293424   5.845268   4.440862   7.028887   6.053598
    28  O    5.437909   5.253087   3.895273   3.422819   3.887653
    29  Cu   4.181080   4.499725   2.254865   4.300312   3.745379
    30  Cl   5.111401   5.507749   3.723830   5.494239   5.342510
    31  H    5.351011   5.771136   4.173618   6.269067   5.270548
    32  H    5.481497   6.009097   4.902314   7.544388   6.525442
    33  H    5.304234   5.284114   3.847869   4.168085   4.469962
    34  H    6.297793   6.071547   4.835484   3.850774   4.500521
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.118071   0.000000
    18  H    3.265007   3.678174   0.000000
    19  H    3.721940   4.123539   1.765744   0.000000
    20  C    1.216279   2.890576   2.753239   2.713916   0.000000
    21  H    3.519207   1.615805   2.650181   3.554913   3.241617
    22  N    2.642522   1.009212   2.715267   3.408727   2.398210
    23  C    2.388289   2.048740   2.164294   2.156080   1.505554
    24  H    2.326291   4.649255   4.079316   3.527540   1.877541
    25  O    2.215117   3.963612   3.418849   2.724799   1.297908
    26  H    3.128718   2.236398   3.050505   2.476113   2.105709
    27  O    2.910084   5.685230   5.698861   6.311831   3.993339
    28  O    5.235561   3.297995   3.743229   4.940412   5.106656
    29  Cu   2.141057   2.500364   3.432374   4.593666   2.840118
    30  Cl   4.388401   3.182452   5.077773   6.356785   4.955410
    31  H    2.129143   5.073228   5.018102   5.466153   3.114045
    32  H    3.576476   6.511524   6.117591   6.669214   4.553180
    33  H    5.198284   3.276993   4.258174   5.549532   5.270796
    34  H    6.085093   3.844416   4.478145   5.505725   5.869630
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.016852   0.000000
    23  C    2.068097   1.468011   0.000000
    24  H    5.105134   4.267340   3.205996   0.000000
    25  O    4.353719   3.567564   2.356041   0.960361   0.000000
    26  H    2.652225   2.113092   1.084205   3.445105   2.528906
    27  O    6.126844   5.324440   5.295352   3.866667   4.425009
    28  O    1.954776   2.920020   3.951333   6.954360   6.221695
    29  Cu   2.538494   2.017909   2.930516   4.433400   4.116619
    30  Cl   3.159452   3.178994   4.586333   6.647880   6.245690
    31  H    5.543374   4.695025   4.489543   2.923338   3.472886
    32  H    6.857708   6.082198   5.916138   4.120653   4.797384
    33  H    2.242072   3.022724   4.285354   7.134442   6.477249
    34  H    2.650739   3.629163   4.602530   7.713868   6.931735
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.997460   0.000000
    28  O    4.491136   7.530836   0.000000
    29  Cu   3.802941   3.877106   3.729498   0.000000
    30  Cl   5.238071   5.712655   3.277137   2.315349   0.000000
    31  H    5.145606   0.955478   7.091919   3.536711   5.589713
    32  H    6.626999   0.952628   8.242938   4.679462   6.565288
    33  H    4.869841   7.255735   0.958350   3.407955   2.452916
    34  H    4.981033   8.444884   0.952643   4.615832   3.923075
                   31         32         33         34
    31  H    0.000000
    32  H    1.527416   0.000000
    33  H    6.913011   8.013002   0.000000
    34  H    7.989415   9.171542   1.529136   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.44D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.812930    0.306055   -1.451163
      2          6           0       -2.647789    0.234687   -0.192658
      3          6           0       -3.948160   -0.535566   -0.357542
      4          1           0       -4.500949   -0.507871    0.574225
      5          1           0       -3.757716   -1.571936   -0.616452
      6          1           0       -4.558793   -0.090350   -1.132252
      7          7           0       -1.800295   -0.283660    0.893163
      8          1           0       -2.872459    1.273321    0.038061
      9          1           0       -1.868289   -1.298991    0.935508
     10          1           0       -2.150141    0.063752    1.772670
     11          8           0       -2.510576    0.459020   -2.545303
     12          1           0       -1.925206    0.554290   -3.300605
     13          8           0       -0.605315    0.272253   -1.438492
     14          1           0        3.484854    0.543102   -1.976225
     15          6           0        2.878869   -0.331579   -1.771756
     16          8           0        0.849972   -1.730960    0.471757
     17          1           0        2.499743    0.786582    1.285763
     18          1           0        1.896850   -0.189012   -2.209047
     19          1           0        3.350841   -1.190644   -2.231307
     20          6           0        1.987036   -1.771824    0.041930
     21          1           0        2.203573    1.456586   -0.154446
     22          7           0        2.091761    0.599874    0.381772
     23          6           0        2.778040   -0.527241   -0.261414
     24          1           0        2.064288   -3.645561   -0.049174
     25          8           0        2.613876   -2.877227   -0.222115
     26          1           0        3.772152   -0.660241    0.150353
     27          8           0       -1.571458   -3.180333    1.182095
     28          8           0        1.796120    3.265928   -0.772033
     29         29           0        0.125499    0.271433    0.694658
     30         17           0       -0.246345    2.358841    1.624872
     31          1           0       -0.652875   -3.171239    0.919301
     32          1           0       -1.975020   -3.910010    0.721433
     33          1           0        1.137990    3.428346   -0.094596
     34          1           0        2.367926    4.027860   -0.777311
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4025855      0.3297080      0.2563089
 Leave Link  202 at Tue Jun  1 22:01:19 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1955.0747856430 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2602
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.36D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     164
 GePol: Fraction of low-weight points (<1% of avg)   =       6.30%
 GePol: Cavity surface area                          =    342.529 Ang**2
 GePol: Cavity volume                                =    360.008 Ang**3
 Leave Link  301 at Tue Jun  1 22:01:19 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.03D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   532   533   533   533   533 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 22:01:20 2021, MaxMem=  4294967296 cpu:        11.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 22:01:20 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999853    0.000366   -0.000560   -0.017109 Ang=   1.96 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.40609841142    
 Leave Link  401 at Tue Jun  1 22:01:24 2021, MaxMem=  4294967296 cpu:        63.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20311212.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    786.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.26D-15 for   1309    317.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.02D-14 for    648.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.94D-12 for   2582   2411.
 E= -2900.77917516197    
 DIIS: error= 1.44D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77917516197     IErMin= 1 ErrMin= 1.44D-03
 ErrMax= 1.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-02 BMatP= 1.56D-02
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.455 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.74D-04 MaxDP=9.97D-02              OVMax= 1.35D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.34D-04    CP:  9.89D-01
 E= -2900.78472238240     Delta-E=       -0.005547220428 Rises=F Damp=F
 DIIS: error= 2.39D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.78472238240     IErMin= 2 ErrMin= 2.39D-04
 ErrMax= 2.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-04 BMatP= 1.56D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.101D+00 0.110D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.20D-02 DE=-5.55D-03 OVMax= 3.01D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.53D-05    CP:  9.88D-01  1.10D+00
 E= -2900.78488369627     Delta-E=       -0.000161313867 Rises=F Damp=F
 DIIS: error= 2.68D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.78488369627     IErMin= 2 ErrMin= 2.39D-04
 ErrMax= 2.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 4.76D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03
 Coeff-Com: -0.669D-01 0.538D+00 0.528D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.667D-01 0.537D+00 0.530D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.19D-05 MaxDP=1.13D-02 DE=-1.61D-04 OVMax= 1.73D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.50D-05    CP:  9.89D-01  1.09D+00  8.42D-01
 E= -2900.78493578139     Delta-E=       -0.000052085126 Rises=F Damp=F
 DIIS: error= 7.17D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78493578139     IErMin= 4 ErrMin= 7.17D-05
 ErrMax= 7.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 3.05D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.829D-02 0.204D-01 0.187D+00 0.801D+00
 Coeff:     -0.829D-02 0.204D-01 0.187D+00 0.801D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.36D-05 MaxDP=3.24D-03 DE=-5.21D-05 OVMax= 5.18D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  9.89D-01  1.09D+00  9.17D-01  1.04D+00
 E= -2900.78494003681     Delta-E=       -0.000004255414 Rises=F Damp=F
 DIIS: error= 4.69D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78494003681     IErMin= 5 ErrMin= 4.69D-05
 ErrMax= 4.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-06 BMatP= 2.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.298D-02-0.498D-01 0.418D-01 0.426D+00 0.579D+00
 Coeff:      0.298D-02-0.498D-01 0.418D-01 0.426D+00 0.579D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.88D-06 MaxDP=1.46D-03 DE=-4.26D-06 OVMax= 3.16D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.24D-06    CP:  9.89D-01  1.09D+00  9.25D-01  1.07D+00  7.78D-01
 E= -2900.78494131461     Delta-E=       -0.000001277803 Rises=F Damp=F
 DIIS: error= 3.46D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78494131461     IErMin= 6 ErrMin= 3.46D-05
 ErrMax= 3.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-07 BMatP= 5.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-02-0.251D-01 0.198D-03 0.112D+00 0.270D+00 0.641D+00
 Coeff:      0.216D-02-0.251D-01 0.198D-03 0.112D+00 0.270D+00 0.641D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.12D-06 MaxDP=3.83D-04 DE=-1.28D-06 OVMax= 3.21D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  9.89D-01  1.09D+00  9.27D-01  1.08D+00  7.50D-01
                    CP:  1.20D+00
 E= -2900.78494184947     Delta-E=       -0.000000534861 Rises=F Damp=F
 DIIS: error= 3.36D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78494184947     IErMin= 7 ErrMin= 3.36D-05
 ErrMax= 3.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-07 BMatP= 8.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.767D-04 0.703D-02-0.162D-01-0.113D+00-0.102D+00 0.295D+00
 Coeff-Com:  0.930D+00
 Coeff:     -0.767D-04 0.703D-02-0.162D-01-0.113D+00-0.102D+00 0.295D+00
 Coeff:      0.930D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.18D-06 MaxDP=3.47D-04 DE=-5.35D-07 OVMax= 5.03D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  9.89D-01  1.09D+00  9.34D-01  1.09D+00  8.37D-01
                    CP:  1.33D+00  1.41D+00
 E= -2900.78494254040     Delta-E=       -0.000000690929 Rises=F Damp=F
 DIIS: error= 2.80D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78494254040     IErMin= 8 ErrMin= 2.80D-05
 ErrMax= 2.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 4.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-02 0.184D-01-0.541D-02-0.104D+00-0.201D+00-0.292D+00
 Coeff-Com:  0.240D+00 0.134D+01
 Coeff:     -0.140D-02 0.184D-01-0.541D-02-0.104D+00-0.201D+00-0.292D+00
 Coeff:      0.240D+00 0.134D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=2.15D-04 DE=-6.91D-07 OVMax= 7.86D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  9.89D-01  1.09D+00  9.38D-01  1.09D+00  8.95D-01
                    CP:  1.57D+00  2.05D+00  2.15D+00
 E= -2900.78494339676     Delta-E=       -0.000000856357 Rises=F Damp=F
 DIIS: error= 2.12D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78494339676     IErMin= 9 ErrMin= 2.12D-05
 ErrMax= 2.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 2.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-03-0.134D-02 0.154D-01 0.899D-01 0.445D-01-0.421D+00
 Coeff-Com: -0.943D+00 0.423D+00 0.179D+01
 Coeff:     -0.389D-03-0.134D-02 0.154D-01 0.899D-01 0.445D-01-0.421D+00
 Coeff:     -0.943D+00 0.423D+00 0.179D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.30D-06 MaxDP=3.77D-04 DE=-8.56D-07 OVMax= 1.35D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.99D-06    CP:  9.89D-01  1.09D+00  9.41D-01  1.10D+00  9.60D-01
                    CP:  1.84D+00  3.00D+00  3.00D+00  2.72D+00
 E= -2900.78494433806     Delta-E=       -0.000000941305 Rises=F Damp=F
 DIIS: error= 9.26D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78494433806     IErMin=10 ErrMin= 9.26D-06
 ErrMax= 9.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 1.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.741D-03-0.119D-01 0.705D-02 0.854D-01 0.134D+00 0.558D-01
 Coeff-Com: -0.410D+00-0.699D+00 0.520D+00 0.132D+01
 Coeff:      0.741D-03-0.119D-01 0.705D-02 0.854D-01 0.134D+00 0.558D-01
 Coeff:     -0.410D+00-0.699D+00 0.520D+00 0.132D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=2.79D-04 DE=-9.41D-07 OVMax= 9.85D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  9.89D-01  1.09D+00  9.45D-01  1.11D+00  9.87D-01
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
 E= -2900.78494459741     Delta-E=       -0.000000259352 Rises=F Damp=F
 DIIS: error= 2.23D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78494459741     IErMin=11 ErrMin= 2.23D-06
 ErrMax= 2.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 4.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-03-0.280D-02 0.683D-05 0.101D-01 0.265D-01 0.668D-01
 Coeff-Com:  0.134D-01-0.220D+00-0.960D-01 0.322D+00 0.879D+00
 Coeff:      0.229D-03-0.280D-02 0.683D-05 0.101D-01 0.265D-01 0.668D-01
 Coeff:      0.134D-01-0.220D+00-0.960D-01 0.322D+00 0.879D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.44D-07 MaxDP=5.26D-05 DE=-2.59D-07 OVMax= 1.32D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.72D-07    CP:  9.89D-01  1.09D+00  9.45D-01  1.11D+00  9.93D-01
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.15D+00
 E= -2900.78494460615     Delta-E=       -0.000000008735 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78494460615     IErMin=12 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 5.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-04 0.992D-03-0.130D-02-0.114D-01-0.132D-01 0.189D-01
 Coeff-Com:  0.808D-01 0.356D-01-0.136D+00-0.110D+00 0.376D+00 0.760D+00
 Coeff:     -0.368D-04 0.992D-03-0.130D-02-0.114D-01-0.132D-01 0.189D-01
 Coeff:      0.808D-01 0.356D-01-0.136D+00-0.110D+00 0.376D+00 0.760D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.45D-07 MaxDP=6.23D-05 DE=-8.73D-09 OVMax= 4.38D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  9.89D-01  1.09D+00  9.44D-01  1.11D+00  9.90D-01
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.19D+00  1.28D+00
 E= -2900.78494460800     Delta-E=       -0.000000001855 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78494460800     IErMin=13 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-10 BMatP= 1.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-04 0.744D-03-0.376D-03-0.465D-02-0.797D-02-0.655D-02
 Coeff-Com:  0.170D-01 0.476D-01-0.181D-01-0.820D-01-0.516D-01 0.189D+00
 Coeff-Com:  0.917D+00
 Coeff:     -0.490D-04 0.744D-03-0.376D-03-0.465D-02-0.797D-02-0.655D-02
 Coeff:      0.170D-01 0.476D-01-0.181D-01-0.820D-01-0.516D-01 0.189D+00
 Coeff:      0.917D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.63D-08 MaxDP=7.05D-06 DE=-1.86D-09 OVMax= 2.83D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.09D-08    CP:  9.89D-01  1.09D+00  9.44D-01  1.11D+00  9.89D-01
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.19D+00  1.38D+00  1.24D+00
 E= -2900.78494460926     Delta-E=       -0.000000001261 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78494460926     IErMin=14 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 8.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-04-0.499D-03 0.820D-03 0.691D-02 0.731D-02-0.157D-01
 Coeff-Com: -0.545D-01-0.112D-01 0.943D-01 0.560D-01-0.293D+00-0.504D+00
 Coeff-Com:  0.287D+00 0.143D+01
 Coeff:      0.118D-04-0.499D-03 0.820D-03 0.691D-02 0.731D-02-0.157D-01
 Coeff:     -0.545D-01-0.112D-01 0.943D-01 0.560D-01-0.293D+00-0.504D+00
 Coeff:      0.287D+00 0.143D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.56D-05 DE=-1.26D-09 OVMax= 4.97D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.80D-08    CP:  9.89D-01  1.09D+00  9.44D-01  1.11D+00  9.88D-01
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.20D+00  1.50D+00  1.72D+00  2.35D+00
 E= -2900.78494461116     Delta-E=       -0.000000001898 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78494461116     IErMin=15 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 6.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.671D-04-0.116D-02 0.863D-03 0.874D-02 0.132D-01 0.944D-03
 Coeff-Com: -0.430D-01-0.658D-01 0.629D-01 0.127D+00-0.641D-01-0.452D+00
 Coeff-Com: -0.100D+01 0.599D+00 0.181D+01
 Coeff:      0.671D-04-0.116D-02 0.863D-03 0.874D-02 0.132D-01 0.944D-03
 Coeff:     -0.430D-01-0.658D-01 0.629D-01 0.127D+00-0.641D-01-0.452D+00
 Coeff:     -0.100D+01 0.599D+00 0.181D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.09D-07 MaxDP=1.72D-05 DE=-1.90D-09 OVMax= 9.00D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  9.89D-01  1.09D+00  9.44D-01  1.11D+00  9.88D-01
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.20D+00  1.69D+00  2.32D+00  3.00D+00  2.80D+00
 E= -2900.78494461341     Delta-E=       -0.000000002246 Rises=F Damp=F
 DIIS: error= 4.88D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78494461341     IErMin=16 ErrMin= 4.88D-07
 ErrMax= 4.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 3.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04-0.884D-04-0.121D-03-0.817D-03 0.149D-03 0.813D-02
 Coeff-Com:  0.151D-01-0.142D-01-0.290D-01 0.979D-02 0.129D+00 0.117D+00
 Coeff-Com: -0.461D+00-0.545D+00 0.587D+00 0.118D+01
 Coeff:      0.129D-04-0.884D-04-0.121D-03-0.817D-03 0.149D-03 0.813D-02
 Coeff:      0.151D-01-0.142D-01-0.290D-01 0.979D-02 0.129D+00 0.117D+00
 Coeff:     -0.461D+00-0.545D+00 0.587D+00 0.118D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.05D-05 DE=-2.25D-09 OVMax= 5.30D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.75D-08    CP:  9.89D-01  1.09D+00  9.44D-01  1.11D+00  9.88D-01
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.20D+00  1.79D+00  2.64D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00
 E= -2900.78494461395     Delta-E=       -0.000000000545 Rises=F Damp=F
 DIIS: error= 9.32D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.78494461395     IErMin=17 ErrMin= 9.32D-08
 ErrMax= 9.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.970D-05 0.216D-03-0.232D-03-0.211D-02-0.272D-02 0.217D-02
 Coeff-Com:  0.139D-01 0.889D-02-0.218D-01-0.234D-01 0.557D-01 0.132D+00
 Coeff-Com:  0.650D-01-0.308D+00-0.200D+00 0.395D+00 0.885D+00
 Coeff:     -0.970D-05 0.216D-03-0.232D-03-0.211D-02-0.272D-02 0.217D-02
 Coeff:      0.139D-01 0.889D-02-0.218D-01-0.234D-01 0.557D-01 0.132D+00
 Coeff:      0.650D-01-0.308D+00-0.200D+00 0.395D+00 0.885D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=3.34D-06 DE=-5.45D-10 OVMax= 1.31D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  9.89D-01  1.09D+00  9.44D-01  1.11D+00  9.88D-01
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.20D+00  1.79D+00  2.72D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.33D+00
 E= -2900.78494461395     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 5.98D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.78494461395     IErMin=18 ErrMin= 5.98D-08
 ErrMax= 5.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 1.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-05 0.605D-05 0.117D-04 0.113D-03 0.623D-04-0.108D-02
 Coeff-Com: -0.159D-02 0.131D-02 0.345D-02-0.832D-03-0.139D-01-0.154D-01
 Coeff-Com:  0.464D-01 0.651D-01-0.574D-01-0.136D+00-0.252D-01 0.113D+01
 Coeff:     -0.124D-05 0.605D-05 0.117D-04 0.113D-03 0.623D-04-0.108D-02
 Coeff:     -0.159D-02 0.131D-02 0.345D-02-0.832D-03-0.139D-01-0.154D-01
 Coeff:      0.464D-01 0.651D-01-0.574D-01-0.136D+00-0.252D-01 0.113D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.99D-09 MaxDP=2.24D-06 DE=-9.09D-13 OVMax= 1.78D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.02D-09    CP:  9.89D-01  1.09D+00  9.44D-01  1.11D+00  9.88D-01
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.21D+00  1.80D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.37D+00  1.36D+00
 E= -2900.78494461395     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 5.26D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2900.78494461395     IErMin=19 ErrMin= 5.26D-08
 ErrMax= 5.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-05-0.389D-04 0.471D-04 0.422D-03 0.505D-03-0.637D-03
 Coeff-Com: -0.300D-02-0.126D-02 0.483D-02 0.412D-02-0.139D-01-0.284D-01
 Coeff-Com: -0.418D-03 0.744D-01 0.223D-01-0.108D+00-0.172D+00 0.270D+00
 Coeff-Com:  0.952D+00
 Coeff:      0.151D-05-0.389D-04 0.471D-04 0.422D-03 0.505D-03-0.637D-03
 Coeff:     -0.300D-02-0.126D-02 0.483D-02 0.412D-02-0.139D-01-0.284D-01
 Coeff:     -0.418D-03 0.744D-01 0.223D-01-0.108D+00-0.172D+00 0.270D+00
 Coeff:      0.952D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.46D-09 MaxDP=1.45D-06 DE= 5.46D-12 OVMax= 7.14D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.52D-09    CP:  9.89D-01  1.09D+00  9.44D-01  1.11D+00  9.88D-01
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.21D+00  1.80D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.38D+00  1.56D+00  1.50D+00
 E= -2900.78494461398     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 4.66D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.78494461398     IErMin=20 ErrMin= 4.66D-08
 ErrMax= 4.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-05-0.131D-04 0.884D-05 0.508D-04 0.936D-04 0.364D-03
 Coeff-Com:  0.768D-04-0.103D-02-0.519D-03 0.158D-02 0.334D-02 0.110D-02
 Coeff-Com: -0.244D-01-0.149D-01 0.346D-01 0.455D-01-0.253D-01-0.562D+00
 Coeff-Com:  0.187D+00 0.135D+01
 Coeff:      0.101D-05-0.131D-04 0.884D-05 0.508D-04 0.936D-04 0.364D-03
 Coeff:      0.768D-04-0.103D-02-0.519D-03 0.158D-02 0.334D-02 0.110D-02
 Coeff:     -0.244D-01-0.149D-01 0.346D-01 0.455D-01-0.253D-01-0.562D+00
 Coeff:      0.187D+00 0.135D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.24D-09 MaxDP=1.39D-06 DE=-3.46D-11 OVMax= 1.21D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.78494461388     Delta-E=        0.000000000098 Rises=F Damp=F
 DIIS: error= 3.60D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.78494461398     IErMin=20 ErrMin= 3.60D-08
 ErrMax= 3.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 7.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-04-0.261D-04-0.205D-03-0.216D-03 0.397D-03 0.162D-02
 Coeff-Com:  0.380D-03-0.262D-02-0.189D-02 0.798D-02 0.163D-01-0.211D-02
 Coeff-Com: -0.423D-01-0.124D-01 0.663D-01 0.103D+00-0.170D+00-0.616D+00
 Coeff-Com:  0.250D-01 0.163D+01
 Coeff:      0.140D-04-0.261D-04-0.205D-03-0.216D-03 0.397D-03 0.162D-02
 Coeff:      0.380D-03-0.262D-02-0.189D-02 0.798D-02 0.163D-01-0.211D-02
 Coeff:     -0.423D-01-0.124D-01 0.663D-01 0.103D+00-0.170D+00-0.616D+00
 Coeff:      0.250D-01 0.163D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.33D-09 MaxDP=8.48D-07 DE= 9.82D-11 OVMax= 1.54D-06

 Error on total polarization charges =  0.01379
 SCF Done:  E(UBHandHLYP) =  -2900.78494461     A.U. after   21 cycles
            NFock= 21  Conv=0.73D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896625300933D+03 PE=-1.078430497289D+04 EE= 3.031819941696D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Jun  1 22:08:23 2021, MaxMem=  4294967296 cpu:      6662.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.86846224D+02


 **** Warning!!: The largest beta MO coefficient is  0.86297565D+02

 Leave Link  801 at Tue Jun  1 22:08:23 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 22:08:24 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 22:08:24 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     247
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 22:17:42 2021, MaxMem=  4294967296 cpu:      8892.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.28D+02 2.60D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.36D+01 4.21D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.85D-01 1.30D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.35D-03 5.42D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.79D-05 7.37D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.22D-07 4.99D-05.
     94 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.56D-09 2.63D-06.
     41 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.41D-11 2.99D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.12D-13 2.34D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.57D-15 2.55D-09.
      1 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 2.34D-16 1.70D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   754 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.73 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  1 23:05:41 2021, MaxMem=  4294967296 cpu:     46041.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     247
 Leave Link  701 at Tue Jun  1 23:05:57 2021, MaxMem=  4294967296 cpu:       236.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  1 23:05:57 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  1 23:12:57 2021, MaxMem=  4294967296 cpu:      6711.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.11878715D+00-3.04089434D+00-1.39041029D+00
 Polarizability= 1.91389142D+02-2.06437592D+00 1.75137451D+02
                -6.04182700D+00 4.53598810D+00 1.63677320D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003176   -0.000024955    0.000029119
      2        6          -0.000074726    0.000038460    0.000009498
      3        6           0.000046746    0.000019593    0.000001473
      4        1           0.000019510    0.000015332   -0.000035106
      5        1           0.000000828   -0.000023352    0.000054359
      6        1          -0.000002150   -0.000008539   -0.000008378
      7        7          -0.000007029   -0.000068920   -0.000043704
      8        1          -0.000000894   -0.000036895   -0.000038535
      9        1           0.000075958   -0.000035431   -0.000051599
     10        1          -0.000000804    0.000013364    0.000025819
     11        8          -0.000021586   -0.000005654    0.000006423
     12        1          -0.000004796   -0.000001415   -0.000043557
     13        8          -0.000040620   -0.000022841   -0.000033983
     14        1           0.000010470    0.000025580    0.000031420
     15        6           0.000005693    0.000033693    0.000040083
     16        8          -0.000112741    0.000084598    0.000047346
     17        1           0.000041292   -0.000010483   -0.000035208
     18        1          -0.000036678   -0.000008211   -0.000043945
     19        1          -0.000006856    0.000003545    0.000008689
     20        6           0.000022500    0.000037598    0.000074161
     21        1           0.000088430   -0.000049598   -0.000037270
     22        7           0.000088775   -0.000015404    0.000020858
     23        6          -0.000023319   -0.000021136    0.000032368
     24        1           0.000101724   -0.000049701   -0.000066415
     25        8          -0.000019167    0.000020438   -0.000051320
     26        1           0.000004856    0.000003976    0.000017144
     27        8           0.000014418    0.000008231   -0.000049609
     28        8          -0.000055159    0.000023848   -0.000126355
     29       29          -0.000156147    0.000049014    0.000072503
     30       17           0.000032142    0.000040010    0.000075035
     31        1          -0.000045385    0.000021401    0.000076976
     32        1           0.000003621    0.000017271    0.000003170
     33        1           0.000052745   -0.000051708    0.000056815
     34        1          -0.000004826   -0.000021711   -0.000018275
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000156147 RMS     0.000045082
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  1 23:12:57 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000421194 RMS     0.000073670
 Search for a local minimum.
 Step number  12 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .73670D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.12D-05 DEPred=-3.74D-05 R= 2.99D-01
 Trust test= 2.99D-01 RLast= 3.39D-01 DXMaxT set to 1.01D+00
 ITU=  0  1  1  0 -1  0 -1  0  1  1  1  0
     Eigenvalues ---    0.00042   0.00078   0.00152   0.00175   0.00214
     Eigenvalues ---    0.00248   0.00263   0.00288   0.00323   0.00342
     Eigenvalues ---    0.00578   0.00613   0.00739   0.00936   0.01225
     Eigenvalues ---    0.01628   0.01848   0.01910   0.01994   0.02768
     Eigenvalues ---    0.02879   0.03315   0.03479   0.03631   0.03858
     Eigenvalues ---    0.04376   0.04555   0.04648   0.04716   0.04791
     Eigenvalues ---    0.04868   0.04870   0.05125   0.05305   0.05722
     Eigenvalues ---    0.05800   0.06092   0.06933   0.07837   0.08242
     Eigenvalues ---    0.08844   0.09575   0.10434   0.10751   0.11821
     Eigenvalues ---    0.12202   0.13214   0.13224   0.13521   0.14071
     Eigenvalues ---    0.14939   0.15139   0.15715   0.15998   0.16153
     Eigenvalues ---    0.16580   0.18251   0.19141   0.20313   0.20537
     Eigenvalues ---    0.21077   0.24649   0.25290   0.25986   0.26347
     Eigenvalues ---    0.27312   0.30465   0.31255   0.33816   0.35535
     Eigenvalues ---    0.35623   0.35769   0.35860   0.36047   0.36105
     Eigenvalues ---    0.36696   0.36741   0.37696   0.39132   0.41515
     Eigenvalues ---    0.43184   0.45512   0.47178   0.47470   0.49087
     Eigenvalues ---    0.51535   0.52558   0.55029   0.55482   0.56924
     Eigenvalues ---    0.57852   0.57968   0.76255   0.86387   0.88780
     Eigenvalues ---    2.63880
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10
 RFO step:  Lambda=-3.79237439D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  2.02D-04 SmlDif=  1.00D-05
 RMS Error=  0.5397610717D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.50695    0.59099   -0.09794
 Iteration  1 RMS(Cart)=  0.02395354 RMS(Int)=  0.00013789
 Iteration  2 RMS(Cart)=  0.00029481 RMS(Int)=  0.00000683
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000683
 ITry= 1 IFail=0 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85712  -0.00004  -0.00007  -0.00012  -0.00019   2.85694
    R2        2.46915  -0.00001   0.00013  -0.00005   0.00008   2.46924
    R3        2.28308  -0.00003  -0.00009   0.00006  -0.00003   2.28305
    R4        2.87303  -0.00003   0.00051  -0.00005   0.00046   2.87349
    R5        2.78113   0.00003   0.00024   0.00008   0.00032   2.78145
    R6        2.05491   0.00004  -0.00008  -0.00005  -0.00013   2.05478
    R7        2.04801   0.00002  -0.00005   0.00004  -0.00002   2.04799
    R8        2.05048   0.00000   0.00009  -0.00006   0.00003   2.05051
    R9        2.04516   0.00000  -0.00004   0.00002  -0.00002   2.04513
   R10        1.92466  -0.00002  -0.00010  -0.00008  -0.00018   1.92448
   R11        1.90537  -0.00003  -0.00011   0.00000  -0.00011   1.90525
   R12        3.80592  -0.00004   0.00124  -0.00086   0.00038   3.80630
   R13        1.81474  -0.00003  -0.00004  -0.00001  -0.00005   1.81469
   R14        2.04762  -0.00001   0.00001  -0.00003  -0.00002   2.04760
   R15        2.04921   0.00001  -0.00004   0.00003  -0.00001   2.04920
   R16        2.04574   0.00000   0.00003   0.00002   0.00005   2.04580
   R17        2.88428   0.00001  -0.00004   0.00008   0.00004   2.88432
   R18        2.29843   0.00012  -0.00011   0.00017   0.00005   2.29849
   R19        4.02350   0.00004   0.00185  -0.00138   0.00047   4.02397
   R20        1.90713   0.00005   0.00016  -0.00002   0.00014   1.90727
   R21        2.84508   0.00012   0.00007  -0.00012  -0.00005   2.84504
   R22        2.45269   0.00000   0.00007  -0.00012  -0.00005   2.45264
   R23        1.92157   0.00002   0.00000   0.00000   0.00000   1.92157
   R24        3.69399   0.00000   0.00100  -0.00052   0.00048   3.69447
   R25        4.23690   0.00004   0.00023   0.00085   0.00108   4.23798
   R26        2.77414   0.00007   0.00033  -0.00040  -0.00007   2.77407
   R27        3.81330   0.00009   0.00183  -0.00066   0.00117   3.81446
   R28        2.04885   0.00000   0.00007  -0.00014  -0.00008   2.04877
   R29        1.81482  -0.00006   0.00002  -0.00007  -0.00005   1.81477
   R30        1.80559   0.00001  -0.00002  -0.00002  -0.00003   1.80556
   R31        1.80021   0.00001   0.00001   0.00002   0.00003   1.80024
   R32        1.81102  -0.00011   0.00026  -0.00037  -0.00010   1.81092
   R33        1.80024   0.00002   0.00001   0.00000   0.00001   1.80024
   R34        4.37537  -0.00007  -0.00061   0.00034  -0.00026   4.37511
    A1        1.99076   0.00000  -0.00113  -0.00013  -0.00126   1.98949
    A2        2.14348  -0.00003   0.00145   0.00011   0.00155   2.14503
    A3        2.14808   0.00003  -0.00026   0.00004  -0.00023   2.14785
    A4        1.98879  -0.00003  -0.00331   0.00011  -0.00320   1.98559
    A5        1.88891   0.00008   0.00179   0.00011   0.00191   1.89082
    A6        1.81895  -0.00003   0.00128  -0.00003   0.00126   1.82020
    A7        1.97590  -0.00005  -0.00126   0.00051  -0.00075   1.97515
    A8        1.90731   0.00006   0.00051  -0.00027   0.00024   1.90755
    A9        1.87428  -0.00003   0.00144  -0.00052   0.00092   1.87520
   A10        1.90718   0.00000   0.00027  -0.00019   0.00008   1.90726
   A11        1.93869  -0.00002  -0.00100   0.00054  -0.00046   1.93824
   A12        1.93030   0.00000   0.00016  -0.00026  -0.00010   1.93019
   A13        1.89556   0.00002   0.00014   0.00013   0.00027   1.89582
   A14        1.89350   0.00001   0.00043  -0.00002   0.00041   1.89391
   A15        1.89773  -0.00001   0.00004  -0.00020  -0.00016   1.89757
   A16        1.92127   0.00008   0.00010   0.00057   0.00066   1.92193
   A17        1.89907  -0.00012  -0.00001  -0.00007  -0.00008   1.89899
   A18        1.96150   0.00021   0.00491  -0.00088   0.00404   1.96554
   A19        1.85882   0.00000  -0.00039  -0.00041  -0.00080   1.85802
   A20        1.92058  -0.00020  -0.00266  -0.00015  -0.00280   1.91778
   A21        1.89947   0.00002  -0.00225   0.00097  -0.00127   1.89819
   A22        1.92278  -0.00004  -0.00004   0.00007   0.00002   1.92281
   A23        1.90100   0.00001   0.00003  -0.00008  -0.00005   1.90095
   A24        1.89299  -0.00002  -0.00018   0.00007  -0.00011   1.89288
   A25        1.90409   0.00006   0.00016   0.00006   0.00022   1.90431
   A26        1.90494   0.00003   0.00016   0.00001   0.00017   1.90511
   A27        1.93486  -0.00008  -0.00005  -0.00023  -0.00028   1.93458
   A28        1.92532   0.00001  -0.00011   0.00016   0.00005   1.92537
   A29        2.36233  -0.00009  -0.00027  -0.00085  -0.00112   2.36121
   A30        2.13483   0.00024  -0.00035  -0.00004  -0.00040   2.13444
   A31        2.15558  -0.00004   0.00000   0.00054   0.00053   2.15611
   A32        1.99250  -0.00019   0.00037  -0.00051  -0.00014   1.99237
   A33        2.74794  -0.00009   0.00137  -0.00223  -0.00092   2.74703
   A34        2.31122  -0.00006   0.00231  -0.00332  -0.00095   2.31027
   A35        1.84630  -0.00009  -0.00027  -0.00028  -0.00056   1.84574
   A36        1.92358  -0.00006  -0.00040   0.00000  -0.00039   1.92319
   A37        1.85994   0.00004  -0.00170   0.00115  -0.00055   1.85940
   A38        1.94381   0.00017  -0.00056   0.00048  -0.00007   1.94373
   A39        1.90291  -0.00004   0.00407  -0.00141   0.00267   1.90557
   A40        1.98067  -0.00003  -0.00112   0.00005  -0.00107   1.97959
   A41        1.91778  -0.00010   0.00028  -0.00106  -0.00078   1.91699
   A42        1.94552   0.00007  -0.00036   0.00006  -0.00030   1.94522
   A43        1.90813   0.00006  -0.00005   0.00040   0.00035   1.90848
   A44        1.87633   0.00012  -0.00040  -0.00007  -0.00047   1.87586
   A45        1.87948  -0.00004   0.00005   0.00067   0.00072   1.88020
   A46        1.93524  -0.00011   0.00050  -0.00001   0.00049   1.93573
   A47        1.94805   0.00008  -0.00014   0.00070   0.00057   1.94861
   A48        1.85622  -0.00001   0.00011  -0.00004   0.00007   1.85629
   A49        2.23565   0.00000   0.00261  -0.00298  -0.00037   2.23528
   A50        1.85518  -0.00004   0.00017  -0.00013   0.00004   1.85522
   A51        1.62614   0.00007   0.00003   0.00091   0.00094   1.62708
   A52        1.64290  -0.00001   0.00209  -0.00083   0.00126   1.64417
   A53        2.40810   0.00006  -0.00430   0.00026  -0.00404   2.40406
   A54        3.26905   0.00006   0.00212   0.00008   0.00221   3.27125
   A55        3.14762  -0.00042  -0.00920   0.00202  -0.00718   3.14044
    D1        0.67077   0.00002   0.01798   0.00090   0.01888   0.68965
    D2        2.88543  -0.00001   0.01528   0.00174   0.01703   2.90246
    D3       -1.40669  -0.00002   0.01830   0.00119   0.01949  -1.38720
    D4       -2.51444   0.00000   0.01925   0.00115   0.02040  -2.49404
    D5       -0.29979  -0.00002   0.01655   0.00200   0.01855  -0.28124
    D6        1.69128  -0.00003   0.01957   0.00144   0.02101   1.71229
    D7        3.07784  -0.00001   0.00122   0.00022   0.00144   3.07928
    D8       -0.02000   0.00001  -0.00009  -0.00004  -0.00013  -0.02013
    D9       -3.10492   0.00000  -0.00623  -0.00206  -0.00829  -3.11321
   D10        1.08728  -0.00001  -0.00594  -0.00244  -0.00839   1.07889
   D11       -1.02166   0.00001  -0.00543  -0.00237  -0.00780  -1.02946
   D12        1.00963  -0.00005  -0.00493  -0.00273  -0.00765   1.00198
   D13       -1.08136  -0.00005  -0.00464  -0.00310  -0.00775  -1.08910
   D14        3.09290  -0.00003  -0.00413  -0.00304  -0.00717   3.08573
   D15       -1.07842  -0.00002  -0.00629  -0.00221  -0.00850  -1.08692
   D16        3.11378  -0.00003  -0.00601  -0.00259  -0.00860   3.10518
   D17        1.00485   0.00000  -0.00550  -0.00252  -0.00802   0.99683
   D18       -1.58328  -0.00004  -0.02347  -0.00018  -0.02365  -1.60693
   D19        2.66903  -0.00002  -0.02305   0.00004  -0.02301   2.64602
   D20        0.56413  -0.00010  -0.02336  -0.00058  -0.02394   0.54018
   D21        0.63882  -0.00005  -0.02735   0.00043  -0.02692   0.61190
   D22       -1.39206  -0.00003  -0.02693   0.00065  -0.02628  -1.41834
   D23        2.78623  -0.00011  -0.02724   0.00003  -0.02721   2.75902
   D24        2.74569  -0.00003  -0.02650   0.00005  -0.02645   2.71925
   D25        0.71482  -0.00001  -0.02608   0.00027  -0.02581   0.68901
   D26       -1.39008  -0.00009  -0.02639  -0.00035  -0.02674  -1.41682
   D27        1.42441  -0.00011   0.01551  -0.00598   0.00953   1.43394
   D28       -2.71098  -0.00001   0.01715  -0.00598   0.01117  -2.69981
   D29       -0.68026  -0.00011   0.01391  -0.00600   0.00791  -0.67235
   D30       -3.10050   0.00007   0.00195   0.00082   0.00276  -3.09774
   D31        1.10445  -0.00005   0.00249   0.00156   0.00404   1.10849
   D32       -1.04134   0.00000   0.00214   0.00125   0.00338  -1.03796
   D33        1.08933   0.00008   0.00184   0.00101   0.00285   1.09218
   D34       -0.98891  -0.00005   0.00239   0.00175   0.00414  -0.98477
   D35       -3.13470   0.00000   0.00203   0.00144   0.00347  -3.13122
   D36       -1.02281   0.00009   0.00175   0.00104   0.00279  -1.02002
   D37       -3.10105  -0.00004   0.00230   0.00178   0.00407  -3.09697
   D38        1.03635   0.00001   0.00194   0.00147   0.00341   1.03976
   D39        3.06297   0.00002   0.03270  -0.01544   0.01726   3.08023
   D40       -0.05202  -0.00005   0.03202  -0.01483   0.01719  -0.03483
   D41       -3.02302  -0.00005  -0.02558  -0.00557  -0.03115  -3.05417
   D42       -1.85830   0.00002   0.00035   0.00950   0.00985  -1.84845
   D43        0.26188   0.00012  -0.00017   0.00891   0.00874   0.27062
   D44        2.34805   0.00004   0.00022   0.00922   0.00945   2.35750
   D45        1.25898   0.00009   0.00096   0.00896   0.00992   1.26890
   D46       -2.90402   0.00018   0.00044   0.00837   0.00881  -2.89521
   D47       -0.81785   0.00010   0.00084   0.00868   0.00952  -0.80833
   D48        0.01582  -0.00006   0.00188  -0.00220  -0.00033   0.01549
   D49       -3.10114  -0.00013   0.00126  -0.00165  -0.00039  -3.10152
   D50       -1.42067   0.00002  -0.03527   0.03635   0.00108  -1.41959
   D51        2.77251   0.00005  -0.03432   0.03626   0.00193   2.77444
   D52        0.57361   0.00000  -0.03548   0.03688   0.00141   0.57501
   D53       -1.31753   0.00000  -0.01874   0.01677  -0.00197  -1.31950
   D54        2.87566   0.00004  -0.01779   0.01667  -0.00112   2.87454
   D55        0.67675  -0.00001  -0.01894   0.01730  -0.00164   0.67511
   D56        2.18115   0.00000   0.02946  -0.03429  -0.00484   2.17631
   D57       -2.51910  -0.00004  -0.00938  -0.00139  -0.01077  -2.52987
   D58        1.66134  -0.00004  -0.00925  -0.00008  -0.00933   1.65201
   D59       -0.38889   0.00000  -0.00934  -0.00084  -0.01018  -0.39907
   D60       -0.47551  -0.00009  -0.01030  -0.00144  -0.01175  -0.48726
   D61       -2.57826  -0.00009  -0.01017  -0.00013  -0.01031  -2.58856
   D62        1.65470  -0.00005  -0.01027  -0.00089  -0.01116   1.64354
   D63        1.67976  -0.00003  -0.00618  -0.00290  -0.00908   1.67068
   D64       -0.42299  -0.00003  -0.00606  -0.00158  -0.00764  -0.43063
   D65       -2.47322   0.00001  -0.00615  -0.00234  -0.00849  -2.48171
   D66        1.04202   0.00000   0.01446  -0.00682   0.00764   1.04965
   D67       -0.94337   0.00011   0.01370  -0.00641   0.00729  -0.93608
   D68       -3.12085  -0.00007   0.01211  -0.00600   0.00611  -3.11474
   D69        2.47876   0.00002   0.01255   0.00340   0.01595   2.49471
   D70        2.30115   0.00001   0.00270  -0.00289  -0.00019   2.30096
         Item               Value     Threshold  Converged?
 Maximum Force            0.000421     0.000450     YES
 RMS     Force            0.000074     0.000300     YES
 Maximum Displacement     0.099966     0.001800     NO 
 RMS     Displacement     0.023960     0.001200     NO 
 Predicted change in Energy=-1.685791D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  1 23:12:59 2021, MaxMem=  4294967296 cpu:        27.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.887696    0.179764    1.293574
      2          6           0       -2.574031    0.484877   -0.018473
      3          6           0       -3.579265    1.622675    0.065850
      4          1           0       -4.046318    1.759970   -0.902408
      5          1           0       -3.094674    2.550563    0.351506
      6          1           0       -4.350594    1.396205    0.790420
      7          7           0       -1.539508    0.700901   -1.042939
      8          1           0       -3.094257   -0.436273   -0.269804
      9          1           0       -1.304688    1.690179   -1.100484
     10          1           0       -1.914464    0.443536   -1.942755
     11          8           0       -2.675913    0.246630    2.333581
     12          1           0       -2.199688   -0.010011    3.126997
     13          8           0       -0.725460   -0.141812    1.366995
     14          1           0        3.069939   -1.538039    2.203434
     15          6           0        2.751708   -0.532725    1.954148
     16          8           0        1.372466    1.340418   -0.425603
     17          1           0        2.293795   -1.549798   -1.130166
     18          1           0        1.739252   -0.385225    2.313418
     19          1           0        3.410497    0.168299    2.450696
     20          6           0        2.443314    1.064913    0.081136
     21          1           0        1.725295   -2.091756    0.281574
     22          7           0        1.893952   -1.244702   -0.255124
     23          6           0        2.823504   -0.346693    0.440912
     24          1           0        3.048384    2.840239    0.172897
     25          8           0        3.341865    1.950786    0.384993
     26          1           0        3.841997   -0.509585    0.106918
     27          8           0       -0.463165    3.400072   -1.346008
     28          8           0        0.786569   -3.707754    0.855583
     29         29           0        0.125784   -0.379665   -0.702049
     30         17           0       -0.762700   -2.292790   -1.656377
     31          1           0        0.388979    3.139130   -1.001534
     32          1           0       -0.676411    4.231533   -0.932813
     33          1           0        0.154594   -3.685810    0.135540
     34          1           0        1.120041   -4.599406    0.891494
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511826   0.000000
     3  C    2.539823   1.520588   0.000000
     4  H    3.461075   2.138886   1.083750   0.000000
     5  H    2.822229   2.162178   1.085082   1.761523   0.000000
     6  H    2.792625   2.154298   1.082238   1.758004   1.761398
     7  N    2.419113   1.471881   2.497936   2.724972   2.790030
     8  H    2.068682   1.087345   2.141766   2.475902   3.050773
     9  H    2.890115   2.057847   2.557067   2.749662   2.460201
    10  H    3.247171   2.034601   2.862939   2.712955   3.331080
    11  O    1.306664   2.366284   2.802168   3.826204   3.067913
    12  H    1.869436   3.206092   3.733566   4.772733   3.880836
    13  O    1.208136   2.393632   3.598693   4.449165   3.727369
    14  H    5.325114   6.394017   7.666243   8.435890   7.625533
    15  C    4.740049   5.769770   6.949290   7.722016   6.801126
    16  O    3.864110   4.058639   4.984058   5.455877   4.692941
    17  H    5.133300   5.391799   6.781435   7.155660   6.931371
    18  H    3.809730   4.979880   6.113087   6.958177   5.986217
    19  H    5.423090   6.481635   7.527248   8.329515   7.238718
    20  C    4.583791   5.051744   6.048370   6.600438   5.740171
    21  H    4.386075   5.021282   6.479343   7.039114   6.692393
    22  N    4.327636   4.796908   6.187162   6.688336   6.297494
    23  C    4.816596   5.480505   6.709287   7.310062   6.589911
    24  H    5.718298   6.098845   6.739410   7.256587   6.152477
    25  O    5.595565   6.108151   6.936249   7.501938   6.464511
    26  H    5.891752   6.493851   7.721615   8.270135   7.585627
    27  O    4.400802   3.836205   3.855199   3.965564   3.244697
    28  O    4.738810   5.443874   6.935247   7.506220   7.381373
    29  Cu   2.889563   2.916113   4.280936   4.693040   4.479683
    30  Cl   4.010156   3.698525   5.121519   5.270245   5.738272
    31  H    4.382764   4.097670   4.380172   4.645834   3.783249
    32  H    4.779209   4.298187   4.028651   4.179213   3.212963
    33  H    4.522683   4.986356   6.490498   6.955683   7.035392
    34  H    5.661150   6.350130   7.840883   8.387552   8.317300
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.427369   0.000000
     8  H    2.461795   2.075607   0.000000
     9  H    3.597150   1.018393   2.900756   0.000000
    10  H    3.783194   1.008215   2.228169   1.623381   0.000000
    11  O    2.550965   3.591470   2.723781   3.969495   4.348060
    12  H    3.473244   4.281307   3.538391   4.643626   5.097984
    13  O    3.979890   2.679668   2.894308   3.127323   3.565222
    14  H    8.103746   6.066200   6.732615   6.361967   6.779513
    15  C    7.451022   5.377629   6.255444   5.543142   6.157280
    16  O    5.851089   3.044615   4.809628   2.782975   3.729619
    17  H    7.517678   4.446062   5.568776   4.842252   4.726851
    18  H    6.525276   4.816125   5.480735   5.022708   5.670228
    19  H    8.031114   6.082080   7.076613   6.095897   6.908934
    20  C    6.838861   4.154386   5.748166   3.979284   4.844840
    21  H    7.024331   4.495798   5.125693   5.039237   4.962176
    22  N    6.860168   4.024260   5.053317   4.422607   4.494694
    23  C    7.391044   4.726007   5.960960   4.854556   5.362338
    24  H    7.563824   5.206129   6.975927   4.679035   5.903391
    25  O    7.723073   5.237271   6.895686   4.885183   5.942997
    26  H    8.439061   5.634540   6.946864   5.725831   6.184371
    27  O    4.867433   2.921625   4.774767   1.921503   3.347160
    28  O    7.241898   5.333972   5.199028   6.110420   5.688539
    29  Cu   5.041739   2.014206   3.249416   2.547401   2.525792
    30  Cl   5.698112   3.153081   3.287156   4.057932   2.982625
    31  H    5.358399   3.108977   5.044985   2.231089   3.668511
    32  H    4.950579   3.636266   5.298487   2.623228   4.111165
    33  H    6.822937   4.847889   4.612898   5.706007   5.064761
    34  H    8.116983   6.237667   6.036606   7.028952   6.532416
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960293   0.000000
    13  O    2.211208   2.299635   0.000000
    14  H    6.018038   5.563884   4.129665   0.000000
    15  C    5.496401   5.115186   3.547994   1.083545   0.000000
    16  O    5.019845   5.215832   3.132365   4.251913   3.327790
    17  H    6.318440   6.378539   4.163429   3.422781   3.279804
    18  H    4.460193   4.039547   2.651372   1.764031   1.084389
    19  H    6.088040   5.653614   4.286807   1.757472   1.082589
    20  C    5.652395   5.655987   3.626396   3.416455   2.481074
    21  H    5.389750   5.275944   3.314607   2.410024   2.506313
    22  N    5.459773   5.451705   3.272455   2.741076   2.474578
    23  C    5.846179   5.706213   3.673521   2.141616   1.526318
    24  H    6.645520   6.662798   4.955845   4.826268   3.825933
    25  O    6.550939   6.486303   4.678294   3.943675   2.996392
    26  H    6.929144   6.772917   4.752338   2.459506   2.145116
    27  O    5.327271   5.886590   4.469242   7.033228   6.057502
    28  O    5.459890   5.267860   3.906881   3.426097   3.892226
    29  Cu   4.178133   4.495114   2.249919   4.295545   3.738219
    30  Cl   5.101842   5.491510   3.710643   5.491531   5.337114
    31  H    5.374301   5.801987   4.197199   6.271783   5.272671
    32  H    5.526915   6.065733   4.941423   7.560366   6.541001
    33  H    5.320454   5.291782   3.853687   4.169933   4.471496
    34  H    6.322416   6.089386   4.847899   3.859438   4.508821
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.114258   0.000000
    18  H    3.258007   3.677230   0.000000
    19  H    3.714906   4.125707   1.765869   0.000000
    20  C    1.216307   2.885537   2.753485   2.711858   0.000000
    21  H    3.521989   1.615525   2.653457   3.557084   3.243499
    22  N    2.642698   1.009285   2.712939   3.408510   2.397747
    23  C    2.388033   2.048497   2.164109   2.156156   1.505528
    24  H    2.327309   4.641099   4.086474   3.529697   1.877848
    25  O    2.215434   3.955787   3.426972   2.729304   1.297881
    26  H    3.131241   2.238158   3.050515   2.477703   2.106187
    27  O    2.908412   5.669976   5.707057   6.313840   3.992158
    28  O    5.241064   3.297227   3.751278   4.945014   5.111059
    29  Cu   2.142270   2.500553   3.419992   4.585782   2.840973
    30  Cl   4.390210   3.189216   5.065357   6.351424   4.956980
    31  H    2.129391   5.062698   5.023267   5.465647   3.113654
    32  H    3.579624   6.502681   6.139046   6.682875   4.559414
    33  H    5.202025   3.277307   4.260066   5.551127   5.273573
    34  H    6.089333   3.842515   4.490503   5.514373   5.873010
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.016853   0.000000
    23  C    2.068018   1.467976   0.000000
    24  H    5.107538   4.266457   3.206078   0.000000
    25  O    4.355014   3.566139   2.355894   0.960334   0.000000
    26  H    2.648433   2.113374   1.084165   3.443181   2.526041
    27  O    6.131766   5.321649   5.294669   3.866712   4.424370
    28  O    1.955030   2.920033   3.951935   6.961184   6.226562
    29  Cu   2.541103   2.018526   2.930041   4.435640   4.117747
    30  Cl   3.160093   3.181164   4.587677   6.649706   6.246807
    31  H    5.549258   4.694683   4.489824   2.922508   3.471909
    32  H    6.872183   6.087296   5.924245   4.127031   4.804681
    33  H    2.242641   3.022747   4.285562   7.138959   6.480135
    34  H    2.650782   3.628735   4.603301   7.719016   6.935277
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.994233   0.000000
    28  O    4.486025   7.545199   0.000000
    29  Cu   3.805462   3.879169   3.733501   0.000000
    30  Cl   5.243307   5.709179   3.272965   2.315210   0.000000
    31  H    5.144426   0.955460   7.105404   3.541310   5.591148
    32  H    6.631384   0.952644   8.268672   4.686140   6.564890
    33  H    4.866844   7.265420   0.958299   3.410716   2.448040
    34  H    4.975062   8.456040   0.952648   4.618890   3.918780
                   31         32         33         34
    31  H    0.000000
    32  H    1.527457   0.000000
    33  H    6.922982   8.032202   0.000000
    34  H    8.000184   9.194608   1.529122   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.59D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.813965    0.342170   -1.448429
      2          6           0       -2.651136    0.252834   -0.192731
      3          6           0       -3.940698   -0.533031   -0.370594
      4          1           0       -4.494817   -0.526860    0.560764
      5          1           0       -3.735092   -1.562607   -0.644645
      6          1           0       -4.556384   -0.085144   -1.139728
      7          7           0       -1.803002   -0.264271    0.893412
      8          1           0       -2.890244    1.286686    0.044540
      9          1           0       -1.877778   -1.278677    0.943547
     10          1           0       -2.147189    0.091257    1.771838
     11          8           0       -2.510638    0.515817   -2.540154
     12          1           0       -1.924673    0.620433   -3.293722
     13          8           0       -0.606540    0.302496   -1.436368
     14          1           0        3.481647    0.504579   -1.984112
     15          6           0        2.861957   -0.360546   -1.780124
     16          8           0        0.822997   -1.742112    0.457758
     17          1           0        2.510009    0.740016    1.289406
     18          1           0        1.879572   -0.198460   -2.209713
     19          1           0        3.315841   -1.225100   -2.247600
     20          6           0        1.960405   -1.797535    0.030400
     21          1           0        2.229965    1.430021   -0.144257
     22          7           0        2.100556    0.570044    0.382701
     23          6           0        2.767772   -0.562866   -0.270209
     24          1           0        2.014903   -3.672323   -0.061869
     25          8           0        2.573931   -2.910479   -0.233110
     26          1           0        3.762273   -0.712008    0.134930
     27          8           0       -1.602584   -3.162303    1.205068
     28          8           0        1.857565    3.253756   -0.742128
     29         29           0        0.128103    0.270972    0.690000
     30         17           0       -0.216353    2.359938    1.626892
     31          1           0       -0.689231   -3.166732    0.924585
     32          1           0       -2.023671   -3.891356    0.759311
     33          1           0        1.198322    3.419779   -0.066723
     34          1           0        2.442841    4.005380   -0.734898
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4015892      0.3301524      0.2561473
 Leave Link  202 at Tue Jun  1 23:12:59 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1954.8932892557 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2603
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.48D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       6.22%
 GePol: Cavity surface area                          =    342.476 Ang**2
 GePol: Cavity volume                                =    359.842 Ang**3
 Leave Link  301 at Tue Jun  1 23:12:59 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.03D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   532   533   533   533   533 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  1 23:13:01 2021, MaxMem=  4294967296 cpu:        22.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  1 23:13:01 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999982   -0.001736   -0.000442    0.005781 Ang=  -0.69 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.40598443438    
 Leave Link  401 at Tue Jun  1 23:13:05 2021, MaxMem=  4294967296 cpu:        62.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20326827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for    961.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.44D-15 for   2411    124.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2600.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.28D-11 for   1715   1690.
 E= -2900.78390169096    
 DIIS: error= 6.88D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.78390169096     IErMin= 1 ErrMin= 6.88D-04
 ErrMax= 6.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-03 BMatP= 2.77D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=4.52D-04 MaxDP=5.03D-02              OVMax= 6.45D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.31D-04    CP:  1.01D+00
 E= -2900.78492639551     Delta-E=       -0.001024704546 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.78492639551     IErMin= 2 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-05 BMatP= 2.77D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com: -0.907D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.906D-01 0.109D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.83D-05 MaxDP=6.57D-03 DE=-1.02D-03 OVMax= 1.56D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.01D-05    CP:  1.01D+00  1.10D+00
 E= -2900.78495572864     Delta-E=       -0.000029333129 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.78495572864     IErMin= 2 ErrMin= 1.42D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-05 BMatP= 9.06D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com: -0.651D-01 0.532D+00 0.533D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.650D-01 0.531D+00 0.534D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=1.44D-03 DE=-2.93D-05 OVMax= 8.50D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.46D-05    CP:  1.01D+00  1.11D+00  9.58D-01
 E= -2900.78496629144     Delta-E=       -0.000010562804 Rises=F Damp=F
 DIIS: error= 3.57D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78496629144     IErMin= 4 ErrMin= 3.57D-05
 ErrMax= 3.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 6.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-01 0.452D-01 0.191D+00 0.775D+00
 Coeff:     -0.114D-01 0.452D-01 0.191D+00 0.775D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.11D-06 MaxDP=1.94D-03 DE=-1.06D-05 OVMax= 2.75D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.74D-06    CP:  1.01D+00  1.11D+00  1.04D+00  1.07D+00
 E= -2900.78496697080     Delta-E=       -0.000000679363 Rises=F Damp=F
 DIIS: error= 2.37D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78496697080     IErMin= 5 ErrMin= 2.37D-05
 ErrMax= 2.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 3.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-02-0.484D-01 0.337D-01 0.426D+00 0.586D+00
 Coeff:      0.254D-02-0.484D-01 0.337D-01 0.426D+00 0.586D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.89D-06 MaxDP=6.71D-04 DE=-6.79D-07 OVMax= 1.03D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.77D-06    CP:  1.01D+00  1.11D+00  1.06D+00  1.11D+00  6.95D-01
 E= -2900.78496716294     Delta-E=       -0.000000192137 Rises=F Damp=F
 DIIS: error= 8.03D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78496716294     IErMin= 6 ErrMin= 8.03D-06
 ErrMax= 8.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D-02-0.279D-01 0.108D-03 0.139D+00 0.291D+00 0.595D+00
 Coeff:      0.220D-02-0.279D-01 0.108D-03 0.139D+00 0.291D+00 0.595D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.17D-07 MaxDP=1.88D-04 DE=-1.92D-07 OVMax= 7.73D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.32D-07    CP:  1.01D+00  1.11D+00  1.06D+00  1.11D+00  6.55D-01
                    CP:  1.16D+00
 E= -2900.78496719899     Delta-E=       -0.000000036047 Rises=F Damp=F
 DIIS: error= 7.04D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78496719899     IErMin= 7 ErrMin= 7.04D-06
 ErrMax= 7.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-03-0.333D-04-0.860D-02-0.513D-01-0.288D-01 0.255D+00
 Coeff-Com:  0.834D+00
 Coeff:      0.351D-03-0.333D-04-0.860D-02-0.513D-01-0.288D-01 0.255D+00
 Coeff:      0.834D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.75D-07 MaxDP=1.39D-04 DE=-3.60D-08 OVMax= 1.06D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.18D-07    CP:  1.01D+00  1.11D+00  1.07D+00  1.12D+00  7.16D-01
                    CP:  1.23D+00  1.22D+00
 E= -2900.78496723097     Delta-E=       -0.000000031978 Rises=F Damp=F
 DIIS: error= 6.48D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78496723097     IErMin= 8 ErrMin= 6.48D-06
 ErrMax= 6.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.481D-03 0.800D-02-0.346D-02-0.593D-01-0.924D-01-0.610D-01
 Coeff-Com:  0.324D+00 0.885D+00
 Coeff:     -0.481D-03 0.800D-02-0.346D-02-0.593D-01-0.924D-01-0.610D-01
 Coeff:      0.324D+00 0.885D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.59D-07 MaxDP=2.91D-05 DE=-3.20D-08 OVMax= 1.13D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.39D-07    CP:  1.01D+00  1.11D+00  1.07D+00  1.13D+00  7.22D-01
                    CP:  1.33D+00  1.40D+00  1.38D+00
 E= -2900.78496725767     Delta-E=       -0.000000026706 Rises=F Damp=F
 DIIS: error= 5.68D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78496725767     IErMin= 9 ErrMin= 5.68D-06
 ErrMax= 5.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-03 0.536D-03 0.550D-02 0.319D-01 0.152D-01-0.173D+00
 Coeff-Com: -0.538D+00 0.166D-01 0.164D+01
 Coeff:     -0.260D-03 0.536D-03 0.550D-02 0.319D-01 0.152D-01-0.173D+00
 Coeff:     -0.538D+00 0.166D-01 0.164D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.83D-07 MaxDP=5.48D-05 DE=-2.67D-08 OVMax= 2.12D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  1.01D+00  1.11D+00  1.07D+00  1.13D+00  7.45D-01
                    CP:  1.37D+00  1.59D+00  2.12D+00  2.54D+00
 E= -2900.78496729723     Delta-E=       -0.000000039560 Rises=F Damp=F
 DIIS: error= 4.29D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78496729723     IErMin=10 ErrMin= 4.29D-06
 ErrMax= 4.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 1.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.657D-03-0.111D-01 0.409D-02 0.781D-01 0.121D+00 0.842D-01
 Coeff-Com: -0.437D+00-0.119D+01-0.128D-01 0.236D+01
 Coeff:      0.657D-03-0.111D-01 0.409D-02 0.781D-01 0.121D+00 0.842D-01
 Coeff:     -0.437D+00-0.119D+01-0.128D-01 0.236D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=1.12D-04 DE=-3.96D-08 OVMax= 4.41D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.46D-07    CP:  1.01D+00  1.11D+00  1.07D+00  1.13D+00  7.45D-01
                    CP:  1.43D+00  1.88D+00  3.00D+00  3.00D+00  2.93D+00
 E= -2900.78496734362     Delta-E=       -0.000000046384 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78496734362     IErMin=11 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 6.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-03-0.285D-02-0.514D-03 0.865D-02 0.235D-01 0.740D-01
 Coeff-Com:  0.696D-01-0.281D+00-0.527D+00 0.549D+00 0.109D+01
 Coeff:      0.239D-03-0.285D-02-0.514D-03 0.865D-02 0.235D-01 0.740D-01
 Coeff:      0.696D-01-0.281D+00-0.527D+00 0.549D+00 0.109D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.35D-07 MaxDP=4.03D-05 DE=-4.64D-08 OVMax= 1.64D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  1.01D+00  1.11D+00  1.07D+00  1.13D+00  7.40D-01
                    CP:  1.48D+00  1.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00
 E= -2900.78496734874     Delta-E=       -0.000000005120 Rises=F Damp=F
 DIIS: error= 3.93D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78496734874     IErMin=12 ErrMin= 3.93D-07
 ErrMax= 3.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-04 0.108D-02-0.101D-02-0.120D-01-0.145D-01 0.138D-01
 Coeff-Com:  0.110D+00 0.125D+00-0.201D+00-0.248D+00 0.415D+00 0.811D+00
 Coeff:     -0.368D-04 0.108D-02-0.101D-02-0.120D-01-0.145D-01 0.138D-01
 Coeff:      0.110D+00 0.125D+00-0.201D+00-0.248D+00 0.415D+00 0.811D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=2.33D-05 DE=-5.12D-09 OVMax= 3.72D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.67D-08    CP:  1.01D+00  1.11D+00  1.07D+00  1.13D+00  7.35D-01
                    CP:  1.50D+00  1.93D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  1.25D+00
 E= -2900.78496734910     Delta-E=       -0.000000000359 Rises=F Damp=F
 DIIS: error= 2.82D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78496734910     IErMin=13 ErrMin= 2.82D-07
 ErrMax= 2.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 2.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-04 0.592D-03-0.230D-03-0.374D-02-0.644D-02-0.360D-02
 Coeff-Com:  0.137D-01 0.637D-01 0.128D-01-0.119D+00-0.280D-01 0.190D+00
 Coeff-Com:  0.880D+00
 Coeff:     -0.363D-04 0.592D-03-0.230D-03-0.374D-02-0.644D-02-0.360D-02
 Coeff:      0.137D-01 0.637D-01 0.128D-01-0.119D+00-0.280D-01 0.190D+00
 Coeff:      0.880D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.66D-08 MaxDP=2.75D-06 DE=-3.59D-10 OVMax= 6.98D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  1.01D+00  1.11D+00  1.07D+00  1.13D+00  7.33D-01
                    CP:  1.51D+00  1.93D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.29D+00  1.17D+00
 E= -2900.78496734924     Delta-E=       -0.000000000140 Rises=F Damp=F
 DIIS: error= 2.67D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78496734924     IErMin=14 ErrMin= 2.67D-07
 ErrMax= 2.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 5.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.364D-05-0.194D-03 0.236D-03 0.264D-02 0.293D-02-0.439D-02
 Coeff-Com: -0.290D-01-0.229D-01 0.594D-01 0.477D-01-0.124D+00-0.192D+00
 Coeff-Com:  0.170D+00 0.109D+01
 Coeff:      0.364D-05-0.194D-03 0.236D-03 0.264D-02 0.293D-02-0.439D-02
 Coeff:     -0.290D-01-0.229D-01 0.594D-01 0.477D-01-0.124D+00-0.192D+00
 Coeff:      0.170D+00 0.109D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=3.53D-06 DE=-1.40D-10 OVMax= 4.82D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.01D+00  1.11D+00  1.07D+00  1.13D+00  7.33D-01
                    CP:  1.51D+00  1.93D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.31D+00  1.33D+00  1.64D+00
 E= -2900.78496734927     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78496734927     IErMin=15 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 3.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-04-0.571D-03 0.306D-03 0.414D-02 0.656D-02 0.776D-03
 Coeff-Com: -0.223D-01-0.618D-01 0.130D-01 0.118D+00-0.293D-01-0.233D+00
 Coeff-Com: -0.650D+00 0.442D+00 0.141D+01
 Coeff:      0.315D-04-0.571D-03 0.306D-03 0.414D-02 0.656D-02 0.776D-03
 Coeff:     -0.223D-01-0.618D-01 0.130D-01 0.118D+00-0.293D-01-0.233D+00
 Coeff:     -0.650D+00 0.442D+00 0.141D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.05D-08 MaxDP=3.96D-06 DE=-3.73D-11 OVMax= 7.47D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.37D-08    CP:  1.01D+00  1.11D+00  1.07D+00  1.13D+00  7.33D-01
                    CP:  1.51D+00  1.93D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.32D+00  1.50D+00  2.57D+00  2.35D+00
 E= -2900.78496734932     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78496734932     IErMin=16 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 2.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.984D-05-0.539D-04-0.883D-04-0.784D-03-0.150D-03 0.490D-02
 Coeff-Com:  0.197D-01-0.365D-02-0.558D-01 0.376D-02 0.115D+00 0.924D-01
 Coeff-Com: -0.470D+00-0.924D+00 0.634D+00 0.158D+01
 Coeff:      0.984D-05-0.539D-04-0.883D-04-0.784D-03-0.150D-03 0.490D-02
 Coeff:      0.197D-01-0.365D-02-0.558D-01 0.376D-02 0.115D+00 0.924D-01
 Coeff:     -0.470D+00-0.924D+00 0.634D+00 0.158D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.22D-08 MaxDP=4.13D-06 DE=-4.27D-11 OVMax= 1.11D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.61D-08    CP:  1.01D+00  1.11D+00  1.07D+00  1.13D+00  7.33D-01
                    CP:  1.51D+00  1.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.34D+00  1.66D+00  3.00D+00  3.00D+00
                    CP:  2.20D+00
 E= -2900.78496734938     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 7.06D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.78496734938     IErMin=17 ErrMin= 7.06D-08
 ErrMax= 7.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-12 BMatP= 1.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.922D-05 0.231D-03-0.194D-03-0.223D-02-0.303D-02 0.177D-02
 Coeff-Com:  0.188D-01 0.254D-01-0.303D-01-0.509D-01 0.659D-01 0.147D+00
 Coeff-Com:  0.851D-01-0.648D+00-0.372D+00 0.774D+00 0.987D+00
 Coeff:     -0.922D-05 0.231D-03-0.194D-03-0.223D-02-0.303D-02 0.177D-02
 Coeff:      0.188D-01 0.254D-01-0.303D-01-0.509D-01 0.659D-01 0.147D+00
 Coeff:      0.851D-01-0.648D+00-0.372D+00 0.774D+00 0.987D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.33D-08 MaxDP=2.58D-06 DE=-6.09D-11 OVMax= 6.24D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.51D-09    CP:  1.01D+00  1.11D+00  1.07D+00  1.13D+00  7.32D-01
                    CP:  1.51D+00  1.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.34D+00  1.74D+00  3.00D+00  3.00D+00
                    CP:  2.92D+00  1.73D+00
 E= -2900.78496734942     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 1.78D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.78496734942     IErMin=18 ErrMin= 1.78D-08
 ErrMax= 1.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-13 BMatP= 3.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-05 0.214D-04 0.132D-05-0.191D-04-0.504D-04-0.109D-02
 Coeff-Com: -0.143D-02 0.150D-02 0.770D-02-0.392D-02-0.142D-01-0.785D-02
 Coeff-Com:  0.771D-01 0.120D+00-0.109D+00-0.223D+00 0.211D-01 0.113D+01
 Coeff:     -0.211D-05 0.214D-04 0.132D-05-0.191D-04-0.504D-04-0.109D-02
 Coeff:     -0.143D-02 0.150D-02 0.770D-02-0.392D-02-0.142D-01-0.785D-02
 Coeff:      0.771D-01 0.120D+00-0.109D+00-0.223D+00 0.211D-01 0.113D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.83D-09 MaxDP=1.03D-06 DE=-4.27D-11 OVMax= 1.33D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.63D-09    CP:  1.01D+00  1.11D+00  1.07D+00  1.13D+00  7.32D-01
                    CP:  1.51D+00  1.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.34D+00  1.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.84D+00  1.31D+00
 E= -2900.78496734935     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 1.04D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2900.78496734942     IErMin=19 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 4.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-05-0.355D-04 0.359D-04 0.386D-03 0.520D-03-0.623D-03
 Coeff-Com: -0.350D-02-0.409D-02 0.703D-02 0.805D-02-0.150D-01-0.284D-01
 Coeff-Com:  0.565D-02 0.145D+00 0.349D-01-0.193D+00-0.164D+00 0.287D+00
 Coeff-Com:  0.920D+00
 Coeff:      0.111D-05-0.355D-04 0.359D-04 0.386D-03 0.520D-03-0.623D-03
 Coeff:     -0.350D-02-0.409D-02 0.703D-02 0.805D-02-0.150D-01-0.284D-01
 Coeff:      0.565D-02 0.145D+00 0.349D-01-0.193D+00-0.164D+00 0.287D+00
 Coeff:      0.920D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.70D-09 MaxDP=8.16D-07 DE= 7.55D-11 OVMax= 4.10D-07

 Error on total polarization charges =  0.01377
 SCF Done:  E(UBHandHLYP) =  -2900.78496735     A.U. after   19 cycles
            NFock= 19  Conv=0.27D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896625833777D+03 PE=-1.078394828561D+04 EE= 3.031644195232D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Tue Jun  1 23:19:22 2021, MaxMem=  4294967296 cpu:      5996.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.86350127D+02


 **** Warning!!: The largest beta MO coefficient is  0.85849608D+02

 Leave Link  801 at Tue Jun  1 23:19:22 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  1 23:19:23 2021, MaxMem=  4294967296 cpu:        14.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  1 23:19:24 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     248
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  1 23:28:41 2021, MaxMem=  4294967296 cpu:      8883.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.28D+02 2.59D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.36D+01 4.18D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.85D-01 1.31D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.36D-03 5.42D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.83D-05 7.38D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.23D-07 5.08D-05.
     96 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.57D-09 2.68D-06.
     40 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.41D-11 3.05D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.10D-13 2.42D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.49D-15 3.52D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 6.54D-16 2.32D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   756 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.73 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jun  2 00:16:59 2021, MaxMem=  4294967296 cpu:     46303.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     248
 Leave Link  701 at Wed Jun  2 00:17:15 2021, MaxMem=  4294967296 cpu:       249.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jun  2 00:17:15 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jun  2 00:24:16 2021, MaxMem=  4294967296 cpu:      6722.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.06394229D+00-3.07916581D+00-1.38980762D+00
 Polarizability= 1.91288958D+02-2.01253163D+00 1.75281629D+02
                -5.96128272D+00 4.45655651D+00 1.63612602D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012798    0.000005306    0.000006431
      2        6          -0.000005671    0.000003504   -0.000031660
      3        6           0.000001393   -0.000000704   -0.000009895
      4        1           0.000000123    0.000003311   -0.000008074
      5        1           0.000015095   -0.000004428    0.000004651
      6        1          -0.000002476   -0.000003240   -0.000008246
      7        7          -0.000007871   -0.000018058   -0.000026763
      8        1          -0.000004348   -0.000011149   -0.000007761
      9        1          -0.000027613    0.000010327    0.000013722
     10        1           0.000008221    0.000002626   -0.000001171
     11        8           0.000002971   -0.000005490   -0.000007211
     12        1          -0.000003213   -0.000006898   -0.000009432
     13        8          -0.000033453   -0.000006788    0.000017572
     14        1          -0.000000779    0.000002929    0.000005503
     15        6          -0.000004445   -0.000002614    0.000019294
     16        8           0.000027368    0.000031537    0.000044135
     17        1           0.000011246    0.000003062   -0.000014615
     18        1          -0.000004511    0.000014575    0.000002758
     19        1          -0.000004487   -0.000002619    0.000009777
     20        6           0.000031969   -0.000010718   -0.000008180
     21        1          -0.000031939   -0.000001038   -0.000003727
     22        7           0.000034778   -0.000021635    0.000009957
     23        6          -0.000020323   -0.000005301    0.000024662
     24        1           0.000010007   -0.000040279   -0.000046015
     25        8          -0.000013457    0.000026318    0.000001709
     26        1           0.000011614    0.000017022    0.000010668
     27        8           0.000006263    0.000004359    0.000004415
     28        8           0.000026491   -0.000033783   -0.000013302
     29       29           0.000015418    0.000025736   -0.000001737
     30       17           0.000000412    0.000007329   -0.000012336
     31        1          -0.000028491    0.000025418    0.000040569
     32        1           0.000002585   -0.000001478    0.000006358
     33        1           0.000000186   -0.000000817   -0.000006309
     34        1          -0.000000263   -0.000006321   -0.000005749
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000046015 RMS     0.000016449
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jun  2 00:24:16 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000160981 RMS     0.000034783
 Search for a local minimum.
 Step number  13 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .34783D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.27D-05 DEPred=-1.69D-05 R= 1.35D+00
 TightC=F SS=  1.41D+00  RLast= 1.13D-01 DXNew= 1.6971D+00 3.3756D-01
 Trust test= 1.35D+00 RLast= 1.13D-01 DXMaxT set to 1.01D+00
 ITU=  1  0  1  1  0 -1  0 -1  0  1  1  1  0
     Eigenvalues ---    0.00037   0.00082   0.00150   0.00186   0.00199
     Eigenvalues ---    0.00227   0.00267   0.00280   0.00322   0.00348
     Eigenvalues ---    0.00549   0.00614   0.00695   0.00939   0.01241
     Eigenvalues ---    0.01647   0.01876   0.01878   0.01985   0.02762
     Eigenvalues ---    0.02906   0.03282   0.03454   0.03623   0.03881
     Eigenvalues ---    0.04378   0.04547   0.04647   0.04724   0.04789
     Eigenvalues ---    0.04853   0.04878   0.05122   0.05308   0.05721
     Eigenvalues ---    0.05795   0.06079   0.07066   0.07882   0.08257
     Eigenvalues ---    0.08868   0.09596   0.10445   0.10747   0.11854
     Eigenvalues ---    0.12129   0.13208   0.13214   0.13493   0.14070
     Eigenvalues ---    0.14899   0.15133   0.15691   0.15959   0.16193
     Eigenvalues ---    0.16588   0.18273   0.19181   0.20306   0.20551
     Eigenvalues ---    0.21188   0.24902   0.25340   0.26028   0.26402
     Eigenvalues ---    0.27306   0.30465   0.31232   0.33884   0.35552
     Eigenvalues ---    0.35634   0.35798   0.35861   0.36048   0.36104
     Eigenvalues ---    0.36699   0.36737   0.37742   0.39255   0.41592
     Eigenvalues ---    0.43225   0.45531   0.47174   0.47488   0.49183
     Eigenvalues ---    0.51580   0.52607   0.55085   0.55448   0.56943
     Eigenvalues ---    0.57848   0.57960   0.78533   0.86425   0.88968
     Eigenvalues ---    2.62274
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10
 RFO step:  Lambda=-7.52399835D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  2.02D-04 SmlDif=  1.00D-05
 RMS Error=  0.2462403905D-03 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.32363   -0.22521   -0.04713   -0.05130
 Iteration  1 RMS(Cart)=  0.01772321 RMS(Int)=  0.00008623
 Iteration  2 RMS(Cart)=  0.00018194 RMS(Int)=  0.00002485
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00002485
 ITry= 1 IFail=0 DXMaxC= 9.41D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85694   0.00001  -0.00005   0.00004  -0.00001   2.85693
    R2        2.46924  -0.00001   0.00002  -0.00010  -0.00008   2.46915
    R3        2.28305  -0.00003  -0.00001   0.00009   0.00007   2.28312
    R4        2.87349  -0.00001   0.00005  -0.00011  -0.00006   2.87343
    R5        2.78145   0.00001   0.00006  -0.00016  -0.00010   2.78135
    R6        2.05478   0.00001  -0.00002   0.00003   0.00001   2.05479
    R7        2.04799   0.00000   0.00000   0.00001   0.00002   2.04801
    R8        2.05051   0.00001  -0.00003   0.00003   0.00000   2.05051
    R9        2.04513   0.00000   0.00000   0.00001   0.00001   2.04515
   R10        1.92448   0.00000   0.00000   0.00007   0.00007   1.92455
   R11        1.90525   0.00000  -0.00002   0.00001  -0.00001   1.90524
   R12        3.80630   0.00005  -0.00009  -0.00030  -0.00039   3.80591
   R13        1.81469   0.00000  -0.00001   0.00003   0.00002   1.81471
   R14        2.04760   0.00000   0.00001   0.00000   0.00001   2.04761
   R15        2.04920   0.00000  -0.00001   0.00003   0.00002   2.04922
   R16        2.04580   0.00000   0.00000   0.00007   0.00007   2.04586
   R17        2.88432   0.00002  -0.00004   0.00016   0.00011   2.88443
   R18        2.29849  -0.00002   0.00001   0.00009   0.00009   2.29858
   R19        4.02397   0.00002   0.00411  -0.00015   0.00396   4.02792
   R20        1.90727   0.00002   0.00003   0.00008   0.00011   1.90738
   R21        2.84504   0.00001  -0.00001  -0.00017  -0.00018   2.84486
   R22        2.45264  -0.00003   0.00002  -0.00012  -0.00010   2.45254
   R23        1.92157   0.00003  -0.00003   0.00005   0.00001   1.92159
   R24        3.69447   0.00002   0.00143   0.00050   0.00193   3.69640
   R25        4.23798   0.00000   0.00099   0.00069   0.00167   4.23965
   R26        2.77407   0.00006  -0.00006  -0.00018  -0.00024   2.77384
   R27        3.81446   0.00006   0.00035  -0.00042  -0.00007   3.81439
   R28        2.04877   0.00001  -0.00001  -0.00010  -0.00012   2.04866
   R29        1.81477  -0.00003  -0.00003  -0.00008  -0.00012   1.81465
   R30        1.80556  -0.00001  -0.00003  -0.00002  -0.00004   1.80551
   R31        1.80024   0.00000   0.00001  -0.00001   0.00000   1.80024
   R32        1.81092   0.00001  -0.00001   0.00000   0.00004   1.81096
   R33        1.80024   0.00000   0.00000   0.00000   0.00000   1.80024
   R34        4.37511   0.00000   0.00026   0.00071   0.00096   4.37608
    A1        1.98949  -0.00001  -0.00011   0.00044   0.00033   1.98982
    A2        2.14503   0.00003   0.00012  -0.00045  -0.00033   2.14470
    A3        2.14785  -0.00002  -0.00001   0.00001   0.00000   2.14786
    A4        1.98559  -0.00003  -0.00037   0.00052   0.00015   1.98574
    A5        1.89082   0.00008   0.00009  -0.00084  -0.00075   1.89006
    A6        1.82020  -0.00002   0.00026  -0.00003   0.00022   1.82042
    A7        1.97515  -0.00006  -0.00003   0.00014   0.00012   1.97527
    A8        1.90755   0.00003   0.00004   0.00028   0.00032   1.90787
    A9        1.87520   0.00000   0.00005  -0.00011  -0.00006   1.87515
   A10        1.90726   0.00001   0.00000   0.00005   0.00004   1.90730
   A11        1.93824  -0.00003   0.00002  -0.00006  -0.00004   1.93819
   A12        1.93019   0.00001  -0.00006   0.00003  -0.00003   1.93017
   A13        1.89582   0.00001   0.00003   0.00001   0.00004   1.89586
   A14        1.89391   0.00000   0.00005  -0.00008  -0.00003   1.89388
   A15        1.89757   0.00001  -0.00003   0.00004   0.00002   1.89758
   A16        1.92193  -0.00006  -0.00023  -0.00066  -0.00089   1.92104
   A17        1.89899  -0.00005  -0.00004   0.00008   0.00004   1.89903
   A18        1.96554   0.00016   0.00035  -0.00167  -0.00132   1.96421
   A19        1.85802   0.00002   0.00015   0.00036   0.00051   1.85853
   A20        1.91778  -0.00003  -0.00033   0.00130   0.00096   1.91874
   A21        1.89819  -0.00005   0.00011   0.00071   0.00082   1.89901
   A22        1.92281  -0.00001  -0.00003   0.00002  -0.00001   1.92280
   A23        1.90095   0.00001  -0.00011   0.00016   0.00005   1.90100
   A24        1.89288   0.00000   0.00001  -0.00007  -0.00005   1.89283
   A25        1.90431   0.00001  -0.00005  -0.00002  -0.00006   1.90424
   A26        1.90511   0.00000   0.00000  -0.00006  -0.00006   1.90506
   A27        1.93458  -0.00001   0.00001   0.00006   0.00007   1.93465
   A28        1.92537   0.00000   0.00013  -0.00008   0.00005   1.92541
   A29        2.36121  -0.00002  -0.00148  -0.00005  -0.00152   2.35969
   A30        2.13444   0.00006   0.00006  -0.00034  -0.00028   2.13416
   A31        2.15611  -0.00007   0.00019   0.00012   0.00032   2.15642
   A32        1.99237   0.00001  -0.00024   0.00019  -0.00006   1.99231
   A33        2.74703   0.00004  -0.00099  -0.00093  -0.00213   2.74490
   A34        2.31027   0.00003  -0.00196  -0.00107  -0.00282   2.30745
   A35        1.84574  -0.00001  -0.00014  -0.00038  -0.00052   1.84523
   A36        1.92319  -0.00004  -0.00002  -0.00027  -0.00029   1.92289
   A37        1.85940  -0.00003  -0.00041  -0.00029  -0.00069   1.85870
   A38        1.94373   0.00001  -0.00010   0.00065   0.00055   1.94428
   A39        1.90557   0.00000   0.00045   0.00060   0.00105   1.90662
   A40        1.97959   0.00006   0.00019  -0.00035  -0.00017   1.97943
   A41        1.91699  -0.00005   0.00015  -0.00163  -0.00149   1.91550
   A42        1.94522   0.00005  -0.00002  -0.00015  -0.00017   1.94505
   A43        1.90848   0.00001  -0.00009   0.00041   0.00032   1.90880
   A44        1.87586   0.00005   0.00006  -0.00042  -0.00036   1.87550
   A45        1.88020  -0.00001  -0.00002   0.00126   0.00123   1.88143
   A46        1.93573  -0.00005  -0.00007   0.00055   0.00048   1.93620
   A47        1.94861  -0.00005   0.00027  -0.00016   0.00011   1.94872
   A48        1.85629   0.00000  -0.00002   0.00007   0.00006   1.85635
   A49        2.23528   0.00001  -0.00115   0.00173   0.00057   2.23585
   A50        1.85522   0.00001  -0.00011   0.00013   0.00006   1.85528
   A51        1.62708  -0.00006   0.00004  -0.00066  -0.00062   1.62647
   A52        1.64417  -0.00002  -0.00003  -0.00098  -0.00101   1.64316
   A53        2.40406   0.00000  -0.00158   0.00065  -0.00093   2.40313
   A54        3.27125  -0.00008   0.00002  -0.00164  -0.00163   3.26962
   A55        3.14044  -0.00016  -0.00116   0.00154   0.00038   3.14082
    D1        0.68965   0.00001   0.00180  -0.00326  -0.00146   0.68819
    D2        2.90246  -0.00002   0.00157  -0.00336  -0.00179   2.90066
    D3       -1.38720   0.00000   0.00178  -0.00386  -0.00208  -1.38928
    D4       -2.49404   0.00001   0.00209  -0.00345  -0.00136  -2.49540
    D5       -0.28124  -0.00003   0.00185  -0.00354  -0.00169  -0.28293
    D6        1.71229   0.00000   0.00207  -0.00404  -0.00197   1.71032
    D7        3.07928   0.00000   0.00041  -0.00051  -0.00010   3.07919
    D8       -0.02013   0.00000   0.00012  -0.00031  -0.00019  -0.02032
    D9       -3.11321   0.00001  -0.00173   0.00074  -0.00098  -3.11419
   D10        1.07889   0.00002  -0.00177   0.00074  -0.00103   1.07786
   D11       -1.02946   0.00002  -0.00171   0.00070  -0.00101  -1.03047
   D12        1.00198  -0.00002  -0.00152   0.00135  -0.00017   1.00181
   D13       -1.08910  -0.00002  -0.00157   0.00134  -0.00023  -1.08933
   D14        3.08573  -0.00002  -0.00151   0.00130  -0.00020   3.08553
   D15       -1.08692  -0.00001  -0.00160   0.00120  -0.00040  -1.08732
   D16        3.10518   0.00000  -0.00164   0.00119  -0.00045   3.10473
   D17        0.99683   0.00000  -0.00158   0.00115  -0.00043   0.99640
   D18       -1.60693  -0.00001  -0.00132   0.00757   0.00625  -1.60068
   D19        2.64602   0.00002  -0.00135   0.00746   0.00612   2.65213
   D20        0.54018   0.00002  -0.00168   0.00759   0.00591   0.54609
   D21        0.61190  -0.00003  -0.00175   0.00770   0.00595   0.61785
   D22       -1.41834   0.00000  -0.00178   0.00759   0.00581  -1.41253
   D23        2.75902  -0.00001  -0.00211   0.00771   0.00560   2.76462
   D24        2.71925  -0.00003  -0.00168   0.00806   0.00638   2.72563
   D25        0.68901   0.00000  -0.00171   0.00795   0.00625   0.69526
   D26       -1.41682  -0.00001  -0.00204   0.00808   0.00604  -1.41078
   D27        1.43394  -0.00003  -0.00039  -0.00743  -0.00783   1.42611
   D28       -2.69981  -0.00002  -0.00070  -0.00851  -0.00921  -2.70902
   D29       -0.67235  -0.00004  -0.00065  -0.00695  -0.00759  -0.67994
   D30       -3.09774   0.00003   0.00076  -0.00273  -0.00196  -3.09970
   D31        1.10849  -0.00003   0.00061  -0.00105  -0.00044   1.10805
   D32       -1.03796   0.00000   0.00077  -0.00193  -0.00115  -1.03911
   D33        1.09218   0.00002   0.00092  -0.00295  -0.00203   1.09015
   D34       -0.98477  -0.00003   0.00077  -0.00127  -0.00051  -0.98528
   D35       -3.13122  -0.00001   0.00093  -0.00215  -0.00122  -3.13244
   D36       -1.02002   0.00003   0.00083  -0.00287  -0.00204  -1.02206
   D37       -3.09697  -0.00003   0.00067  -0.00119  -0.00052  -3.09749
   D38        1.03976   0.00000   0.00084  -0.00206  -0.00123   1.03853
   D39        3.08023  -0.00006  -0.00626  -0.02925  -0.03551   3.04472
   D40       -0.03483  -0.00005  -0.00685  -0.02762  -0.03447  -0.06929
   D41       -3.05417   0.00000  -0.00307  -0.00153  -0.00460  -3.05877
   D42       -1.84845   0.00003   0.00041   0.01425   0.01466  -1.83380
   D43        0.27062   0.00009   0.00050   0.01284   0.01335   0.28397
   D44        2.35750   0.00005   0.00044   0.01394   0.01438   2.37188
   D45        1.26890   0.00002   0.00095   0.01275   0.01371   1.28261
   D46       -2.89521   0.00008   0.00105   0.01135   0.01240  -2.88281
   D47       -0.80833   0.00004   0.00098   0.01245   0.01343  -0.79490
   D48        0.01549  -0.00006  -0.00012  -0.00237  -0.00249   0.01300
   D49       -3.10152  -0.00005  -0.00067  -0.00085  -0.00152  -3.10304
   D50       -1.41959   0.00001   0.01846   0.00784   0.02629  -1.39330
   D51        2.77444   0.00006   0.01863   0.00804   0.02666   2.80110
   D52        0.57501  -0.00003   0.01813   0.00759   0.02571   0.60072
   D53       -1.31950   0.00000   0.00773   0.00434   0.01209  -1.30740
   D54        2.87454   0.00005   0.00790   0.00454   0.01246   2.88700
   D55        0.67511  -0.00004   0.00740   0.00409   0.01151   0.68662
   D56        2.17631  -0.00001  -0.01921  -0.00486  -0.02411   2.15220
   D57       -2.52987  -0.00001   0.00039  -0.00836  -0.00796  -2.53784
   D58        1.65201   0.00000   0.00019  -0.00599  -0.00580   1.64621
   D59       -0.39907   0.00001   0.00022  -0.00756  -0.00734  -0.40641
   D60       -0.48726  -0.00004   0.00014  -0.00860  -0.00845  -0.49571
   D61       -2.58856  -0.00003  -0.00006  -0.00623  -0.00629  -2.59486
   D62        1.64354  -0.00002  -0.00003  -0.00780  -0.00783   1.63571
   D63        1.67068   0.00002   0.00080  -0.00756  -0.00676   1.66392
   D64       -0.43063   0.00003   0.00060  -0.00520  -0.00460  -0.43523
   D65       -2.48171   0.00004   0.00063  -0.00676  -0.00614  -2.48785
   D66        1.04965  -0.00002  -0.00115  -0.00385  -0.00500   1.04466
   D67       -0.93608   0.00000  -0.00099  -0.00355  -0.00454  -0.94062
   D68       -3.11474  -0.00006  -0.00134  -0.00460  -0.00594  -3.12068
   D69        2.49471   0.00000   0.00069   0.00425   0.00494   2.49965
   D70        2.30096   0.00001  -0.00141   0.00202   0.00063   2.30159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000161     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.094077     0.001800     NO 
 RMS     Displacement     0.017759     0.001200     NO 
 Predicted change in Energy=-4.714419D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jun  2 00:24:17 2021, MaxMem=  4294967296 cpu:        11.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.892631    0.178935    1.290989
      2          6           0       -2.574862    0.482707   -0.023503
      3          6           0       -3.585529    1.615850    0.057882
      4          1           0       -4.048384    1.752905   -0.912434
      5          1           0       -3.106467    2.545317    0.347709
      6          1           0       -4.359456    1.384577    0.778164
      7          7           0       -1.536312    0.704951   -1.042474
      8          1           0       -3.089484   -0.440529   -0.278711
      9          1           0       -1.302107    1.694814   -1.092635
     10          1           0       -1.907490    0.452657   -1.945281
     11          8           0       -2.684714    0.242505    2.328206
     12          1           0       -2.210492   -0.013256    3.123114
     13          8           0       -0.729569   -0.138864    1.368316
     14          1           0        3.059159   -1.524718    2.214401
     15          6           0        2.749558   -0.519514    1.954036
     16          8           0        1.381349    1.339735   -0.432154
     17          1           0        2.288620   -1.559056   -1.124060
     18          1           0        1.737481   -0.360196    2.309341
     19          1           0        3.412800    0.181287    2.445018
     20          6           0        2.455468    1.060738    0.065793
     21          1           0        1.721382   -2.091755    0.291403
     22          7           0        1.891868   -1.247862   -0.249693
     23          6           0        2.826468   -0.349701    0.439086
     24          1           0        3.078440    2.831124    0.127883
     25          8           0        3.365304    1.941806    0.349120
     26          1           0        3.844510   -0.522929    0.109147
     27          8           0       -0.465858    3.409781   -1.310113
     28          8           0        0.784718   -3.712341    0.859286
     29         29           0        0.126816   -0.377648   -0.698699
     30         17           0       -0.765249   -2.290392   -1.651688
     31          1           0        0.387714    3.146895   -0.970753
     32          1           0       -0.682389    4.233339   -0.883029
     33          1           0        0.153110   -3.688840    0.138945
     34          1           0        1.119331   -4.603670    0.892513
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511822   0.000000
     3  C    2.539917   1.520554   0.000000
     4  H    3.461173   2.138894   1.083758   0.000000
     5  H    2.821868   2.162120   1.085085   1.761557   0.000000
     6  H    2.793167   2.154255   1.082245   1.757996   1.761417
     7  N    2.418410   1.471829   2.497962   2.725000   2.790151
     8  H    2.068852   1.087351   2.141974   2.476337   3.050896
     9  H    2.885874   2.057219   2.558113   2.752796   2.460418
    10  H    3.247859   2.034581   2.860331   2.709400   3.327848
    11  O    1.306620   2.366495   2.802126   3.826571   3.066462
    12  H    1.869400   3.206235   3.733679   4.773135   3.879683
    13  O    1.208176   2.393453   3.598995   4.449173   3.727748
    14  H    5.317458   6.385935   7.659349   8.428350   7.620018
    15  C    4.741032   5.767543   6.948993   7.719621   6.801948
    16  O    3.877580   4.068550   4.998625   5.466569   4.711911
    17  H    5.131855   5.388272   6.781050   7.153425   6.936782
    18  H    3.808598   4.974832   6.108049   6.951350   5.979451
    19  H    5.429493   6.483560   7.532131   8.331370   7.244873
    20  C    4.602679   5.064220   6.066454   6.613329   5.763556
    21  H    4.383640   5.018440   6.477976   7.037104   6.694306
    22  N    4.328035   4.795593   6.188484   6.688081   6.303051
    23  C    4.824427   5.484638   6.717322   7.315131   6.602211
    24  H    5.753127   6.123545   6.774236   7.282612   6.195408
    25  O    5.625008   6.128083   6.964564   7.522631   6.499850
    26  H    5.899505   6.499018   7.731913   8.277731   7.601784
    27  O    4.386317   3.830277   3.849928   3.967100   3.235504
    28  O    4.743057   5.446514   6.937645   7.507781   7.386563
    29  Cu   2.889085   2.914647   4.281116   4.692253   4.482501
    30  Cl   4.003488   3.689955   5.112273   5.260582   5.732624
    31  H    4.373127   4.095368   4.380508   4.650331   3.782795
    32  H    4.757020   4.288063   4.020546   4.181309   3.200045
    33  H    4.524594   4.986986   6.490280   6.954893   7.037979
    34  H    5.666040   6.352746   7.843134   8.388633   8.322391
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.427354   0.000000
     8  H    2.461874   2.075524   0.000000
     9  H    3.597709   1.018429   2.901186   0.000000
    10  H    3.781238   1.008209   2.229876   1.623714   0.000000
    11  O    2.551806   3.590845   2.725140   3.965218   4.348670
    12  H    3.474301   4.280475   3.539435   4.638448   5.098775
    13  O    3.980606   2.678575   2.893596   3.121931   3.566135
    14  H    8.097075   6.057806   6.722863   6.350001   6.773519
    15  C    7.452940   5.370946   6.251864   5.531857   6.151250
    16  O    5.867172   3.047652   4.814689   2.786261   3.727320
    17  H    7.515340   4.445502   5.557852   4.845821   4.725328
    18  H    6.523907   4.804885   5.477596   5.003559   5.661126
    19  H    8.039544   6.077050   7.077079   6.085729   6.903177
    20  C    6.859704   4.158022   5.754909   3.982886   4.842477
    21  H    7.021282   4.495927   5.118204   5.039361   4.964423
    22  N    6.860413   4.024226   5.046434   4.423955   4.494653
    23  C    7.400013   4.726643   5.960031   4.855033   5.360908
    24  H    7.605107   5.214046   6.993734   4.687222   5.900390
    25  O    7.756707   5.243299   6.908978   4.891257   5.940050
    26  H    8.449332   5.638010   6.945322   5.731521   6.185300
    27  O    4.860294   2.921234   4.772011   1.920344   3.350570
    28  O    7.242076   5.340069   5.197040   6.115731   5.697437
    29  Cu   5.041150   2.014000   3.244214   2.547961   2.526217
    30  Cl   5.685763   3.152421   3.272480   4.059880   2.985838
    31  H    5.357247   3.109680   5.043753   2.231343   3.671047
    32  H    4.939213   3.633749   5.291914   2.621468   4.113734
    33  H    6.819928   4.853380   4.608728   5.711233   5.073664
    34  H    8.117221   6.243242   6.034702   7.033853   6.540731
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960302   0.000000
    13  O    2.211204   2.299614   0.000000
    14  H    6.010667   5.556933   4.122004   0.000000
    15  C    5.500181   5.121049   3.548561   1.083549   0.000000
    16  O    5.035511   5.231810   3.143870   4.245514   3.320046
    17  H    6.316472   6.377303   4.163935   3.426402   3.281431
    18  H    4.463117   4.045872   2.649689   1.764074   1.084401
    19  H    6.098940   5.667369   4.291970   1.757469   1.082624
    20  C    5.675341   5.680833   3.644184   3.415485   2.479747
    21  H    5.386188   5.272417   3.313712   2.410208   2.508673
    22  N    5.460024   5.452471   3.274105   2.740616   2.474377
    23  C    5.855989   5.717357   3.681483   2.141623   1.526376
    24  H    6.690016   6.710790   4.986024   4.829833   3.830114
    25  O    6.588409   6.527390   4.704884   3.948390   3.002165
    26  H    6.938363   6.782833   4.759749   2.460173   2.145355
    27  O    5.309644   5.866381   4.453808   7.014073   6.035969
    28  O    5.462187   5.270619   3.914322   3.434401   3.905537
    29  Cu   4.177493   4.494669   2.250103   4.289587   3.733083
    30  Cl   5.093081   5.483869   3.708204   5.491721   5.337708
    31  H    5.362689   5.787657   4.185185   6.253462   5.251214
    32  H    5.499827   6.034721   4.918022   7.533159   6.512819
    33  H    5.319923   5.291673   3.859120   4.175651   4.481152
    34  H    6.325930   6.093866   4.855854   3.871727   4.523804
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.115263   0.000000
    18  H    3.245365   3.678215   0.000000
    19  H    3.707684   4.126851   1.765873   0.000000
    20  C    1.216357   2.882171   2.751013   2.711205   0.000000
    21  H    3.523391   1.615259   2.659066   3.558887   3.244688
    22  N    2.643781   1.009342   2.713013   3.408397   2.397251
    23  C    2.387807   2.048230   2.164222   2.156269   1.505433
    24  H    2.327660   4.633018   4.091633   3.535894   1.877822
    25  O    2.215617   3.947853   3.433874   2.737603   1.297828
    26  H    3.135233   2.239454   3.050723   2.477618   2.106969
    27  O    2.909995   5.684285   5.671673   6.290323   3.993152
    28  O    5.248548   3.291203   3.774558   4.957993   5.118918
    29  Cu   2.143432   2.500011   3.412163   4.581818   2.841835
    30  Cl   4.390099   3.184236   5.067452   6.352031   4.955082
    31  H    2.131485   5.077689   4.988044   5.441826   3.114817
    32  H    3.582631   6.514356   6.094880   6.653240   4.561996
    33  H    5.207810   3.269796   4.277934   5.560705   5.278702
    34  H    6.094872   3.834512   4.516257   5.528660   5.878286
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.016861   0.000000
    23  C    2.068279   1.467851   0.000000
    24  H    5.109118   4.264814   3.205930   0.000000
    25  O    4.356079   3.564207   2.355726   0.960273   0.000000
    26  H    2.646149   2.113552   1.084102   3.440477   2.522329
    27  O    6.133170   5.327007   5.294602   3.868426   4.425586
    28  O    1.956049   2.920491   3.956343   6.972305   6.236110
    29  Cu   2.541871   2.018487   2.929754   4.437515   4.118932
    30  Cl   3.162024   3.180052   4.586725   6.646107   6.243093
    31  H    5.551141   4.700670   4.490140   2.923477   3.472802
    32  H    6.867622   6.088636   5.921514   4.139080   4.811771
    33  H    2.243524   3.022034   4.287980   7.146160   6.485872
    34  H    2.652078   3.628071   4.606101   7.726508   6.941392
                   26         27         28         29         30
    26  H    0.000000
    27  O    6.004979   0.000000
    28  O    4.483011   7.549493   0.000000
    29  Cu   3.807226   3.881972   3.739028   0.000000
    30  Cl   5.241598   5.718241   3.275565   2.315720   0.000000
    31  H    5.155893   0.955437   7.110258   3.544642   5.599740
    32  H    6.640731   0.952646   8.265706   4.685082   6.569382
    33  H    4.863159   7.271403   0.958317   3.415601   2.450593
    34  H    4.969176   8.460483   0.952648   4.623452   3.921206
                   31         32         33         34
    31  H    0.000000
    32  H    1.527474   0.000000
    33  H    6.929195   8.031402   0.000000
    34  H    8.004892   9.191925   1.529170   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.25D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.826431    0.334923   -1.439366
      2          6           0       -2.654653    0.235677   -0.178492
      3          6           0       -3.942740   -0.553570   -0.351711
      4          1           0       -4.489913   -0.555296    0.583773
      5          1           0       -3.735571   -1.580632   -0.633904
      6          1           0       -4.565730   -0.102942   -1.113335
      7          7           0       -1.796621   -0.285037    0.898040
      8          1           0       -2.895235    1.267326    0.066765
      9          1           0       -1.863689   -1.300465    0.938109
     10          1           0       -2.138735    0.059383    1.781678
     11          8           0       -2.530896    0.510544   -2.525710
     12          1           0       -1.950279    0.621543   -3.282507
     13          8           0       -0.618747    0.300681   -1.435266
     14          1           0        3.457232    0.527851   -2.005967
     15          6           0        2.852401   -0.345062   -1.790837
     16          8           0        0.845559   -1.738548    0.457159
     17          1           0        2.506059    0.766506    1.277103
     18          1           0        1.864069   -0.200770   -2.213097
     19          1           0        3.315334   -1.205887   -2.256399
     20          6           0        1.985503   -1.781668    0.035032
     21          1           0        2.214816    1.449172   -0.157543
     22          7           0        2.096108    0.589208    0.371963
     23          6           0        2.774168   -0.538341   -0.278770
     24          1           0        2.070633   -3.656365   -0.031893
     25          8           0        2.617487   -2.887911   -0.212316
     26          1           0        3.773945   -0.670922    0.118907
     27          8           0       -1.577778   -3.185810    1.164936
     28          8           0        1.829342    3.275419   -0.742657
     29         29           0        0.128356    0.268222    0.686938
     30         17           0       -0.232537    2.352508    1.629309
     31          1           0       -0.663756   -3.181000    0.886727
     32          1           0       -1.994600   -3.908229    0.704605
     33          1           0        1.170925    3.432857   -0.064370
     34          1           0        2.409654    4.030847   -0.732441
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4022838      0.3298372      0.2554548
 Leave Link  202 at Wed Jun  2 00:24:17 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1954.5168659219 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2602
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.33D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.57%
 GePol: Cavity surface area                          =    342.566 Ang**2
 GePol: Cavity volume                                =    359.955 Ang**3
 Leave Link  301 at Wed Jun  2 00:24:17 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.04D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   532   533   533   533   533 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed Jun  2 00:24:17 2021, MaxMem=  4294967296 cpu:        10.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jun  2 00:24:18 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.001217   -0.001215   -0.004096 Ang=  -0.51 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.40589332032    
 Leave Link  401 at Wed Jun  2 00:24:22 2021, MaxMem=  4294967296 cpu:        67.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20311212.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    134.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.50D-15 for   1741    467.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for    122.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.67D-09 for   2194   2170.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.55D-15 for    130.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.23D-15 for   2411    124.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    952.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.03D-16 for   2582    968.
 E= -2900.78435979055    
 DIIS: error= 3.75D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.78435979055     IErMin= 1 ErrMin= 3.75D-04
 ErrMax= 3.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 1.62D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=2.51D-04 MaxDP=3.09D-02              OVMax= 4.43D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.51D-04    CP:  1.00D+00
 E= -2900.78494649723     Delta-E=       -0.000586706684 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.78494649723     IErMin= 2 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-05 BMatP= 1.62D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com: -0.105D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D+00 0.111D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.25D-05 MaxDP=1.11D-02 DE=-5.87D-04 OVMax= 1.16D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.78D-05    CP:  1.00D+00  1.14D+00
 E= -2900.78496638916     Delta-E=       -0.000019891932 Rises=F Damp=F
 DIIS: error= 8.00D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.78496638916     IErMin= 3 ErrMin= 8.00D-05
 ErrMax= 8.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 5.60D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.702D-01 0.533D+00 0.537D+00
 Coeff:     -0.702D-01 0.533D+00 0.537D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.33D-05 MaxDP=6.05D-03 DE=-1.99D-05 OVMax= 7.22D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  1.00D+00  1.11D+00  5.85D-01
 E= -2900.78497224364     Delta-E=       -0.000005854477 Rises=F Damp=F
 DIIS: error= 2.50D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78497224364     IErMin= 4 ErrMin= 2.50D-05
 ErrMax= 2.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 3.47D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.676D-02 0.426D-02 0.184D+00 0.818D+00
 Coeff:     -0.676D-02 0.426D-02 0.184D+00 0.818D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.36D-06 MaxDP=3.94D-04 DE=-5.85D-06 OVMax= 2.08D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.87D-06    CP:  1.00D+00  1.11D+00  6.31D-01  1.02D+00
 E= -2900.78497279492     Delta-E=       -0.000000551280 Rises=F Damp=F
 DIIS: error= 1.99D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78497279492     IErMin= 5 ErrMin= 1.99D-05
 ErrMax= 1.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-07 BMatP= 2.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-02-0.539D-01 0.495D-01 0.459D+00 0.542D+00
 Coeff:      0.341D-02-0.539D-01 0.495D-01 0.459D+00 0.542D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.84D-04 DE=-5.51D-07 OVMax= 1.20D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  1.00D+00  1.11D+00  6.46D-01  1.03D+00  9.45D-01
 E= -2900.78497295162     Delta-E=       -0.000000156698 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78497295162     IErMin= 6 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 7.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-02-0.213D-01-0.861D-02 0.486D-01 0.205D+00 0.774D+00
 Coeff:      0.218D-02-0.213D-01-0.861D-02 0.486D-01 0.205D+00 0.774D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.19D-07 MaxDP=8.83D-05 DE=-1.57D-07 OVMax= 1.55D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.93D-07    CP:  1.00D+00  1.11D+00  6.43D-01  1.05D+00  1.01D+00
                    CP:  1.17D+00
 E= -2900.78497302536     Delta-E=       -0.000000073744 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78497302536     IErMin= 7 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-08 BMatP= 9.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03 0.538D-02-0.198D-01-0.117D+00-0.633D-01 0.420D+00
 Coeff-Com:  0.775D+00
 Coeff:      0.122D-03 0.538D-02-0.198D-01-0.117D+00-0.633D-01 0.420D+00
 Coeff:      0.775D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.33D-07 MaxDP=7.57D-05 DE=-7.37D-08 OVMax= 1.70D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.45D-07    CP:  1.00D+00  1.11D+00  6.45D-01  1.05D+00  1.07D+00
                    CP:  1.32D+00  1.35D+00
 E= -2900.78497309110     Delta-E=       -0.000000065739 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78497309110     IErMin= 8 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 5.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02 0.131D-01 0.891D-03-0.466D-01-0.124D+00-0.321D+00
 Coeff-Com:  0.121D+00 0.136D+01
 Coeff:     -0.114D-02 0.131D-01 0.891D-03-0.466D-01-0.124D+00-0.321D+00
 Coeff:      0.121D+00 0.136D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.02D-07 MaxDP=5.93D-05 DE=-6.57D-08 OVMax= 2.79D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.02D-07    CP:  1.00D+00  1.11D+00  6.47D-01  1.05D+00  1.13D+00
                    CP:  1.58D+00  1.85D+00  2.05D+00
 E= -2900.78497317552     Delta-E=       -0.000000084417 Rises=F Damp=F
 DIIS: error= 8.28D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78497317552     IErMin= 9 ErrMin= 8.28D-06
 ErrMax= 8.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 3.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-03-0.303D-02 0.190D-01 0.105D+00 0.413D-01-0.483D+00
 Coeff-Com: -0.732D+00 0.260D+00 0.179D+01
 Coeff:     -0.315D-03-0.303D-02 0.190D-01 0.105D+00 0.413D-01-0.483D+00
 Coeff:     -0.732D+00 0.260D+00 0.179D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.02D-04 DE=-8.44D-08 OVMax= 4.72D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.20D-07    CP:  1.00D+00  1.11D+00  6.46D-01  1.06D+00  1.19D+00
                    CP:  1.84D+00  2.72D+00  3.00D+00  2.55D+00
 E= -2900.78497327199     Delta-E=       -0.000000096469 Rises=F Damp=F
 DIIS: error= 4.32D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78497327199     IErMin=10 ErrMin= 4.32D-06
 ErrMax= 4.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-09 BMatP= 1.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.869D-03-0.132D-01 0.665D-02 0.826D-01 0.122D+00 0.641D-01
 Coeff-Com: -0.394D+00-0.987D+00 0.712D+00 0.141D+01
 Coeff:      0.869D-03-0.132D-01 0.665D-02 0.826D-01 0.122D+00 0.641D-01
 Coeff:     -0.394D+00-0.987D+00 0.712D+00 0.141D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.00D-04 DE=-9.65D-08 OVMax= 4.61D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.09D-07    CP:  1.00D+00  1.11D+00  6.51D-01  1.07D+00  1.24D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2900.78497331067     Delta-E=       -0.000000038682 Rises=F Damp=F
 DIIS: error= 6.42D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78497331067     IErMin=11 ErrMin= 6.42D-07
 ErrMax= 6.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-10 BMatP= 7.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-03-0.261D-02-0.729D-03 0.660D-02 0.193D-01 0.731D-01
 Coeff-Com: -0.682D-02-0.228D+00-0.653D-01 0.292D+00 0.913D+00
 Coeff:      0.234D-03-0.261D-02-0.729D-03 0.660D-02 0.193D-01 0.731D-01
 Coeff:     -0.682D-02-0.228D+00-0.653D-01 0.292D+00 0.913D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.11D-07 MaxDP=1.73D-05 DE=-3.87D-08 OVMax= 6.61D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.69D-08    CP:  1.00D+00  1.11D+00  6.51D-01  1.07D+00  1.26D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  1.16D+00
 E= -2900.78497331166     Delta-E=       -0.000000000989 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78497331166     IErMin=12 ErrMin= 5.29D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 5.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-04 0.968D-03-0.132D-02-0.102D-01-0.111D-01 0.198D-01
 Coeff-Com:  0.597D-01 0.606D-01-0.142D+00-0.102D+00 0.415D+00 0.711D+00
 Coeff:     -0.350D-04 0.968D-03-0.132D-02-0.102D-01-0.111D-01 0.198D-01
 Coeff:      0.597D-01 0.606D-01-0.142D+00-0.102D+00 0.415D+00 0.711D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.45D-08 MaxDP=8.12D-06 DE=-9.89D-10 OVMax= 1.32D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.25D-08    CP:  1.00D+00  1.11D+00  6.51D-01  1.07D+00  1.26D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.19D+00  1.09D+00
 E= -2900.78497331182     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 4.90D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78497331182     IErMin=13 ErrMin= 4.90D-07
 ErrMax= 4.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-11 BMatP= 2.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-04 0.671D-03-0.261D-03-0.393D-02-0.559D-02-0.606D-02
 Coeff-Com:  0.185D-01 0.499D-01-0.294D-01-0.722D-01-0.136D-01 0.199D+00
 Coeff-Com:  0.863D+00
 Coeff:     -0.445D-04 0.671D-03-0.261D-03-0.393D-02-0.559D-02-0.606D-02
 Coeff:      0.185D-01 0.499D-01-0.294D-01-0.722D-01-0.136D-01 0.199D+00
 Coeff:      0.863D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=2.21D-06 DE=-1.62D-10 OVMax= 6.10D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.78D-08    CP:  1.00D+00  1.11D+00  6.51D-01  1.07D+00  1.27D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.20D+00  1.17D+00  1.18D+00
 E= -2900.78497331191     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 4.44D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78497331191     IErMin=14 ErrMin= 4.44D-07
 ErrMax= 4.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 6.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.748D-05-0.330D-03 0.560D-03 0.410D-02 0.416D-02-0.102D-01
 Coeff-Com: -0.259D-01-0.185D-01 0.629D-01 0.338D-01-0.206D+00-0.308D+00
 Coeff-Com:  0.193D+00 0.127D+01
 Coeff:      0.748D-05-0.330D-03 0.560D-03 0.410D-02 0.416D-02-0.102D-01
 Coeff:     -0.259D-01-0.185D-01 0.629D-01 0.338D-01-0.206D+00-0.308D+00
 Coeff:      0.193D+00 0.127D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.82D-08 MaxDP=2.60D-06 DE=-9.73D-11 OVMax= 9.15D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00  1.11D+00  6.51D-01  1.07D+00  1.26D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  1.20D+00  1.23D+00  1.59D+00  1.93D+00
 E= -2900.78497331210     Delta-E=       -0.000000000181 Rises=F Damp=F
 DIIS: error= 3.55D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78497331210     IErMin=15 ErrMin= 3.55D-07
 ErrMax= 3.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 4.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.620D-04-0.107D-02 0.644D-03 0.748D-02 0.951D-02 0.311D-02
 Coeff-Com: -0.393D-01-0.753D-01 0.723D-01 0.114D+00-0.973D-01-0.438D+00
 Coeff-Com: -0.994D+00 0.712D+00 0.172D+01
 Coeff:      0.620D-04-0.107D-02 0.644D-03 0.748D-02 0.951D-02 0.311D-02
 Coeff:     -0.393D-01-0.753D-01 0.723D-01 0.114D+00-0.973D-01-0.438D+00
 Coeff:     -0.994D+00 0.712D+00 0.172D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.51D-08 MaxDP=4.93D-06 DE=-1.81D-10 OVMax= 1.86D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.00D+00  1.11D+00  6.51D-01  1.07D+00  1.26D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.22D+00  1.36D+00  2.22D+00  3.00D+00  3.00D+00
 E= -2900.78497331221     Delta-E=       -0.000000000114 Rises=F Damp=F
 DIIS: error= 1.90D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78497331221     IErMin=16 ErrMin= 1.90D-07
 ErrMax= 1.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-12 BMatP= 3.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-05 0.171D-03-0.320D-03-0.247D-02-0.195D-02 0.655D-02
 Coeff-Com:  0.171D-01 0.634D-02-0.392D-01-0.152D-01 0.139D+00 0.185D+00
 Coeff-Com: -0.189D+00-0.850D+00 0.107D+00 0.164D+01
 Coeff:     -0.182D-05 0.171D-03-0.320D-03-0.247D-02-0.195D-02 0.655D-02
 Coeff:      0.171D-01 0.634D-02-0.392D-01-0.152D-01 0.139D+00 0.185D+00
 Coeff:     -0.189D+00-0.850D+00 0.107D+00 0.164D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.81D-08 MaxDP=4.35D-06 DE=-1.14D-10 OVMax= 1.64D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  1.00D+00  1.11D+00  6.51D-01  1.07D+00  1.26D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.22D+00  1.44D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00
 E= -2900.78497331228     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 3.90D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.78497331228     IErMin=17 ErrMin= 3.90D-08
 ErrMax= 3.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 9.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-04 0.234D-03-0.221D-03-0.208D-02-0.222D-02 0.161D-02
 Coeff-Com:  0.124D-01 0.143D-01-0.249D-01-0.237D-01 0.639D-01 0.133D+00
 Coeff-Com:  0.923D-01-0.398D+00-0.244D+00 0.553D+00 0.824D+00
 Coeff:     -0.107D-04 0.234D-03-0.221D-03-0.208D-02-0.222D-02 0.161D-02
 Coeff:      0.124D-01 0.143D-01-0.249D-01-0.237D-01 0.639D-01 0.133D+00
 Coeff:      0.923D-01-0.398D+00-0.244D+00 0.553D+00 0.824D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.57D-09 MaxDP=1.22D-06 DE=-6.82D-11 OVMax= 3.03D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.28D-09    CP:  1.00D+00  1.11D+00  6.51D-01  1.07D+00  1.27D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.22D+00  1.45D+00  2.97D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  1.16D+00
 E= -2900.78497331233     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 1.69D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.78497331233     IErMin=18 ErrMin= 1.69D-08
 ErrMax= 1.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 1.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.604D-06-0.120D-04 0.339D-04 0.282D-03 0.172D-03-0.104D-02
 Coeff-Com: -0.219D-02 0.380D-04 0.527D-02 0.775D-03-0.208D-01-0.254D-01
 Coeff-Com:  0.406D-01 0.134D+00-0.372D-01-0.272D+00 0.526D-01 0.113D+01
 Coeff:     -0.604D-06-0.120D-04 0.339D-04 0.282D-03 0.172D-03-0.104D-02
 Coeff:     -0.219D-02 0.380D-04 0.527D-02 0.775D-03-0.208D-01-0.254D-01
 Coeff:      0.406D-01 0.134D+00-0.372D-01-0.272D+00 0.526D-01 0.113D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.14D-09 MaxDP=4.10D-07 DE=-4.82D-11 OVMax= 7.96D-07

 Error on total polarization charges =  0.01379
 SCF Done:  E(UBHandHLYP) =  -2900.78497331     A.U. after   18 cycles
            NFock= 18  Conv=0.31D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896625172434D+03 PE=-1.078319461146D+04 EE= 3.031267599796D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Wed Jun  2 00:30:18 2021, MaxMem=  4294967296 cpu:      5661.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.87886201D+02


 **** Warning!!: The largest beta MO coefficient is  0.87250289D+02

 Leave Link  801 at Wed Jun  2 00:30:18 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed Jun  2 00:30:19 2021, MaxMem=  4294967296 cpu:        14.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jun  2 00:30:19 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jun  2 00:39:35 2021, MaxMem=  4294967296 cpu:      8873.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.28D+02 2.59D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.36D+01 4.20D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.85D-01 1.31D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.37D-03 5.46D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.83D-05 7.31D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.24D-07 5.08D-05.
     95 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.57D-09 2.69D-06.
     40 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.40D-11 3.00D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.08D-13 2.44D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.28D-15 2.54D-09.
      3 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 3.63D-16 2.09D-09.
      3 vectors produced by pass 11 Test12= 7.11D-14 1.00D-09 XBig12= 1.92D-15 3.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   759 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jun  2 01:28:03 2021, MaxMem=  4294967296 cpu:     46488.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Wed Jun  2 01:28:18 2021, MaxMem=  4294967296 cpu:       239.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jun  2 01:28:18 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jun  2 01:35:17 2021, MaxMem=  4294967296 cpu:      6687.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.09458275D+00-3.05843533D+00-1.39168253D+00
 Polarizability= 1.91427797D+02-2.03724767D+00 1.75249948D+02
                -5.97457763D+00 4.25980993D+00 1.63549745D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000006918   -0.000003069    0.000005992
      2        6          -0.000017014    0.000013257   -0.000006806
      3        6           0.000011005    0.000001709   -0.000005366
      4        1           0.000006377    0.000003273   -0.000011008
      5        1           0.000004245   -0.000006988    0.000003521
      6        1          -0.000000645   -0.000001858   -0.000005530
      7        7           0.000009018   -0.000002000   -0.000019447
      8        1          -0.000004171   -0.000006837   -0.000009251
      9        1           0.000015279   -0.000009126    0.000004164
     10        1           0.000004678    0.000014268    0.000004691
     11        8          -0.000001949   -0.000006716   -0.000006681
     12        1          -0.000001599   -0.000001266   -0.000016000
     13        8          -0.000011414   -0.000008390    0.000006352
     14        1          -0.000000216    0.000006219    0.000012832
     15        6           0.000002997    0.000006471    0.000007186
     16        8           0.000004878   -0.000008768   -0.000008100
     17        1          -0.000001937   -0.000003181   -0.000001977
     18        1          -0.000001126   -0.000015333   -0.000014742
     19        1          -0.000001109   -0.000003215    0.000004089
     20        6          -0.000004063    0.000008336    0.000041896
     21        1           0.000019877   -0.000018489   -0.000014849
     22        7           0.000033933   -0.000003126   -0.000015785
     23        6          -0.000000715    0.000000344    0.000012792
     24        1           0.000001931    0.000036301    0.000036180
     25        8          -0.000008696    0.000010807   -0.000004546
     26        1          -0.000002151   -0.000002198    0.000007410
     27        8          -0.000008490   -0.000003243   -0.000006179
     28        8          -0.000026750    0.000020705   -0.000041743
     29       29          -0.000044606    0.000003015    0.000034599
     30       17           0.000013144    0.000003089    0.000018440
     31        1          -0.000004447   -0.000006588   -0.000014446
     32        1           0.000005660    0.000004580    0.000004262
     33        1           0.000020243   -0.000013748    0.000014212
     34        1          -0.000005247   -0.000008238   -0.000016163
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000044606 RMS     0.000013760
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jun  2 01:35:17 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000137074 RMS     0.000033527
 Search for a local minimum.
 Step number  14 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33527D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.96D-06 DEPred=-4.71D-06 R= 1.26D+00
 TightC=F SS=  1.41D+00  RLast= 8.85D-02 DXNew= 1.6971D+00 2.6561D-01
 Trust test= 1.26D+00 RLast= 8.85D-02 DXMaxT set to 1.01D+00
 ITU=  1  1  0  1  1  0 -1  0 -1  0  1  1  1  0
     Eigenvalues ---    0.00040   0.00111   0.00162   0.00178   0.00202
     Eigenvalues ---    0.00267   0.00270   0.00294   0.00320   0.00344
     Eigenvalues ---    0.00563   0.00618   0.00750   0.00933   0.01241
     Eigenvalues ---    0.01658   0.01896   0.01943   0.02013   0.02743
     Eigenvalues ---    0.02943   0.03317   0.03449   0.03655   0.03906
     Eigenvalues ---    0.04383   0.04540   0.04639   0.04722   0.04789
     Eigenvalues ---    0.04860   0.04871   0.05127   0.05325   0.05713
     Eigenvalues ---    0.05798   0.06086   0.07084   0.07873   0.08299
     Eigenvalues ---    0.08863   0.09537   0.10443   0.10741   0.11835
     Eigenvalues ---    0.12116   0.13204   0.13211   0.13445   0.14073
     Eigenvalues ---    0.14941   0.15114   0.15697   0.15959   0.16221
     Eigenvalues ---    0.16543   0.17979   0.19214   0.20280   0.20466
     Eigenvalues ---    0.21014   0.24699   0.25386   0.26022   0.26339
     Eigenvalues ---    0.27072   0.30457   0.31190   0.33879   0.35554
     Eigenvalues ---    0.35633   0.35801   0.35858   0.36045   0.36103
     Eigenvalues ---    0.36691   0.36737   0.37703   0.39129   0.41406
     Eigenvalues ---    0.43196   0.45543   0.47150   0.47505   0.49166
     Eigenvalues ---    0.51533   0.52636   0.55099   0.55547   0.56941
     Eigenvalues ---    0.57846   0.57960   0.77893   0.86301   0.88843
     Eigenvalues ---    2.62813
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-4.35555522D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.02D-04 SmlDif=  1.00D-05
 RMS Error=  0.1539997781D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.58314    0.56307   -0.17191    0.05300   -0.02729
 Iteration  1 RMS(Cart)=  0.01068650 RMS(Int)=  0.00002524
 Iteration  2 RMS(Cart)=  0.00004838 RMS(Int)=  0.00000650
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000650
 ITry= 1 IFail=0 DXMaxC= 5.89D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85693   0.00000  -0.00003   0.00004   0.00002   2.85694
    R2        2.46915  -0.00001   0.00006  -0.00002   0.00004   2.46919
    R3        2.28312  -0.00001  -0.00005   0.00002  -0.00003   2.28309
    R4        2.87343  -0.00001   0.00012  -0.00002   0.00010   2.87353
    R5        2.78135   0.00001   0.00010  -0.00002   0.00008   2.78143
    R6        2.05479   0.00001  -0.00003   0.00001  -0.00002   2.05478
    R7        2.04801   0.00000  -0.00001   0.00000  -0.00001   2.04800
    R8        2.05051   0.00000   0.00000   0.00001   0.00001   2.05053
    R9        2.04515   0.00000  -0.00001  -0.00001  -0.00002   2.04513
   R10        1.92455  -0.00001  -0.00005  -0.00001  -0.00006   1.92449
   R11        1.90524  -0.00001  -0.00002   0.00000  -0.00002   1.90522
   R12        3.80591  -0.00001   0.00029   0.00005   0.00034   3.80625
   R13        1.81471  -0.00001  -0.00002   0.00000  -0.00002   1.81469
   R14        2.04761   0.00000   0.00000  -0.00001  -0.00001   2.04760
   R15        2.04922  -0.00001  -0.00002   0.00000  -0.00001   2.04921
   R16        2.04586   0.00000  -0.00002   0.00000  -0.00002   2.04584
   R17        2.88443  -0.00001  -0.00006   0.00000  -0.00006   2.88437
   R18        2.29858   0.00002  -0.00005  -0.00001  -0.00006   2.29853
   R19        4.02792   0.00000  -0.00013   0.00058   0.00045   4.02837
   R20        1.90738   0.00000  -0.00001  -0.00001  -0.00002   1.90736
   R21        2.84486   0.00003   0.00008   0.00001   0.00009   2.84494
   R22        2.45254   0.00003   0.00005  -0.00001   0.00004   2.45258
   R23        1.92159   0.00000  -0.00002   0.00001  -0.00001   1.92158
   R24        3.69640   0.00000  -0.00022   0.00040   0.00018   3.69658
   R25        4.23965   0.00001  -0.00031  -0.00029  -0.00061   4.23904
   R26        2.77384   0.00001   0.00012   0.00003   0.00015   2.77399
   R27        3.81439   0.00001   0.00040   0.00001   0.00041   3.81480
   R28        2.04866   0.00000   0.00005   0.00000   0.00005   2.04871
   R29        1.81465   0.00002   0.00004   0.00002   0.00006   1.81471
   R30        1.80551   0.00001   0.00001  -0.00001  -0.00001   1.80550
   R31        1.80024   0.00000   0.00000   0.00000   0.00000   1.80024
   R32        1.81096  -0.00004   0.00001  -0.00002   0.00000   1.81096
   R33        1.80024   0.00000   0.00000   0.00000   0.00000   1.80025
   R34        4.37608  -0.00001  -0.00040   0.00009  -0.00032   4.37576
    A1        1.98982   0.00000  -0.00036   0.00004  -0.00032   1.98950
    A2        2.14470   0.00001   0.00041   0.00002   0.00043   2.14513
    A3        2.14786  -0.00001  -0.00004  -0.00005  -0.00010   2.14776
    A4        1.98574  -0.00001  -0.00070   0.00008  -0.00062   1.98512
    A5        1.89006   0.00003   0.00063   0.00001   0.00064   1.89071
    A6        1.82042  -0.00001   0.00019  -0.00007   0.00012   1.82054
    A7        1.97527  -0.00003  -0.00024  -0.00014  -0.00037   1.97489
    A8        1.90787   0.00002  -0.00005   0.00001  -0.00004   1.90783
    A9        1.87515   0.00001   0.00025   0.00012   0.00036   1.87551
   A10        1.90730   0.00000   0.00001   0.00000   0.00001   1.90731
   A11        1.93819  -0.00001  -0.00011  -0.00009  -0.00021   1.93799
   A12        1.93017   0.00000   0.00001   0.00007   0.00008   1.93025
   A13        1.89586   0.00000   0.00002  -0.00001   0.00001   1.89587
   A14        1.89388   0.00000   0.00009   0.00001   0.00010   1.89398
   A15        1.89758   0.00000  -0.00002   0.00002   0.00001   1.89759
   A16        1.92104  -0.00002   0.00034  -0.00020   0.00014   1.92119
   A17        1.89903  -0.00002  -0.00003   0.00006   0.00002   1.89906
   A18        1.96421   0.00008   0.00141   0.00007   0.00147   1.96569
   A19        1.85853   0.00001  -0.00025  -0.00009  -0.00034   1.85819
   A20        1.91874  -0.00005  -0.00093   0.00019  -0.00075   1.91799
   A21        1.89901  -0.00001  -0.00062  -0.00003  -0.00066   1.89835
   A22        1.92280  -0.00002  -0.00001  -0.00003  -0.00004   1.92276
   A23        1.90100   0.00000  -0.00005   0.00004  -0.00001   1.90099
   A24        1.89283  -0.00001   0.00000  -0.00002  -0.00002   1.89281
   A25        1.90424   0.00002   0.00004   0.00006   0.00010   1.90435
   A26        1.90506   0.00001   0.00005  -0.00003   0.00002   1.90508
   A27        1.93465  -0.00002  -0.00005   0.00000  -0.00005   1.93460
   A28        1.92541   0.00000   0.00001  -0.00006  -0.00005   1.92536
   A29        2.35969   0.00010   0.00009   0.00047   0.00056   2.36024
   A30        2.13416  -0.00010   0.00008  -0.00006   0.00001   2.13417
   A31        2.15642   0.00004  -0.00005  -0.00015  -0.00019   2.15623
   A32        1.99231   0.00007  -0.00002   0.00020   0.00019   1.99250
   A33        2.74490  -0.00006   0.00069  -0.00019   0.00045   2.74535
   A34        2.30745  -0.00005   0.00078  -0.00039   0.00045   2.30790
   A35        1.84523  -0.00006   0.00012  -0.00012   0.00000   1.84522
   A36        1.92289   0.00003   0.00005   0.00003   0.00008   1.92297
   A37        1.85870   0.00005  -0.00006  -0.00004  -0.00009   1.85861
   A38        1.94428   0.00011  -0.00033   0.00025  -0.00008   1.94420
   A39        1.90662   0.00001   0.00029  -0.00011   0.00018   1.90680
   A40        1.97943  -0.00014  -0.00005  -0.00003  -0.00008   1.97935
   A41        1.91550   0.00005   0.00066  -0.00014   0.00052   1.91603
   A42        1.94505   0.00002   0.00001   0.00009   0.00010   1.94515
   A43        1.90880  -0.00002  -0.00015   0.00005  -0.00010   1.90870
   A44        1.87550  -0.00009   0.00010  -0.00008   0.00003   1.87553
   A45        1.88143   0.00001  -0.00048   0.00004  -0.00044   1.88099
   A46        1.93620   0.00004  -0.00014   0.00002  -0.00012   1.93608
   A47        1.94872   0.00004   0.00005  -0.00017  -0.00012   1.94860
   A48        1.85635  -0.00001  -0.00001  -0.00004  -0.00006   1.85629
   A49        2.23585   0.00000  -0.00032   0.00026  -0.00005   2.23580
   A50        1.85528  -0.00002  -0.00004  -0.00002  -0.00005   1.85523
   A51        1.62647   0.00008   0.00032  -0.00003   0.00029   1.62676
   A52        1.64316   0.00003   0.00071  -0.00007   0.00063   1.64379
   A53        2.40313   0.00000  -0.00078   0.00000  -0.00078   2.40234
   A54        3.26962   0.00011   0.00103  -0.00010   0.00092   3.27055
   A55        3.14082  -0.00013  -0.00190   0.00004  -0.00186   3.13895
    D1        0.68819   0.00001   0.00408  -0.00036   0.00372   0.69191
    D2        2.90066  -0.00002   0.00375  -0.00048   0.00328   2.90394
    D3       -1.38928   0.00000   0.00440  -0.00038   0.00402  -1.38526
    D4       -2.49540   0.00001   0.00434  -0.00041   0.00393  -2.49147
    D5       -0.28293  -0.00002   0.00401  -0.00052   0.00349  -0.27944
    D6        1.71032   0.00000   0.00466  -0.00042   0.00423   1.71455
    D7        3.07919   0.00000   0.00037   0.00000   0.00038   3.07956
    D8       -0.02032   0.00000   0.00010   0.00005   0.00015  -0.02017
    D9       -3.11419   0.00000  -0.00122   0.00065  -0.00057  -3.11476
   D10        1.07786   0.00000  -0.00118   0.00072  -0.00046   1.07740
   D11       -1.03047   0.00001  -0.00109   0.00070  -0.00038  -1.03086
   D12        1.00181  -0.00001  -0.00131   0.00068  -0.00063   1.00118
   D13       -1.08933  -0.00001  -0.00128   0.00076  -0.00052  -1.08985
   D14        3.08553   0.00000  -0.00118   0.00074  -0.00044   3.08508
   D15       -1.08732  -0.00001  -0.00144   0.00062  -0.00082  -1.08814
   D16        3.10473   0.00000  -0.00140   0.00069  -0.00071   3.10402
   D17        0.99640   0.00000  -0.00131   0.00067  -0.00064   0.99577
   D18       -1.60068   0.00000  -0.00677  -0.00024  -0.00701  -1.60769
   D19        2.65213   0.00001  -0.00665  -0.00005  -0.00669   2.64544
   D20        0.54609  -0.00002  -0.00674  -0.00009  -0.00683   0.53926
   D21        0.61785  -0.00001  -0.00737  -0.00023  -0.00760   0.61025
   D22       -1.41253   0.00000  -0.00724  -0.00004  -0.00728  -1.41981
   D23        2.76462  -0.00003  -0.00734  -0.00008  -0.00742   2.75720
   D24        2.72563  -0.00001  -0.00741  -0.00022  -0.00763   2.71800
   D25        0.69526   0.00001  -0.00729  -0.00003  -0.00731   0.68794
   D26       -1.41078  -0.00003  -0.00738  -0.00007  -0.00745  -1.41823
   D27        1.42611   0.00001   0.00535   0.00051   0.00586   1.43197
   D28       -2.70902   0.00001   0.00609   0.00045   0.00653  -2.70248
   D29       -0.67994  -0.00002   0.00491   0.00042   0.00533  -0.67461
   D30       -3.09970  -0.00003   0.00141  -0.00055   0.00085  -3.09885
   D31        1.10805   0.00004   0.00084  -0.00043   0.00041   1.10847
   D32       -1.03911   0.00000   0.00112  -0.00055   0.00057  -1.03854
   D33        1.09015  -0.00003   0.00147  -0.00065   0.00083   1.09098
   D34       -0.98528   0.00004   0.00091  -0.00052   0.00039  -0.98489
   D35       -3.13244   0.00000   0.00119  -0.00064   0.00054  -3.13190
   D36       -1.02206  -0.00003   0.00144  -0.00057   0.00086  -1.02120
   D37       -3.09749   0.00004   0.00087  -0.00045   0.00043  -3.09706
   D38        1.03853   0.00000   0.00115  -0.00057   0.00058   1.03911
   D39        3.04472   0.00006   0.01737   0.00146   0.01882   3.06354
   D40       -0.06929   0.00003   0.01667   0.00172   0.01838  -0.05091
   D41       -3.05877   0.00000  -0.00337   0.00063  -0.00274  -3.06151
   D42       -1.83380  -0.00004  -0.00550   0.00040  -0.00510  -1.83890
   D43        0.28397  -0.00004  -0.00503   0.00038  -0.00465   0.27931
   D44        2.37188  -0.00004  -0.00541   0.00039  -0.00502   2.36686
   D45        1.28261  -0.00001  -0.00486   0.00015  -0.00471   1.27790
   D46       -2.88281  -0.00001  -0.00439   0.00014  -0.00426  -2.88707
   D47       -0.79490  -0.00001  -0.00477   0.00014  -0.00463  -0.79953
   D48        0.01300   0.00003   0.00120  -0.00017   0.00103   0.01403
   D49       -3.10304   0.00001   0.00055   0.00007   0.00062  -3.10242
   D50       -1.39330   0.00001  -0.00917   0.00452  -0.00466  -1.39796
   D51        2.80110  -0.00005  -0.00913   0.00442  -0.00471   2.79639
   D52        0.60072   0.00004  -0.00904   0.00436  -0.00468   0.59604
   D53       -1.30740   0.00001  -0.00486   0.00169  -0.00317  -1.31057
   D54        2.88700  -0.00005  -0.00481   0.00159  -0.00322   2.88378
   D55        0.68662   0.00004  -0.00473   0.00153  -0.00319   0.68343
   D56        2.15220   0.00000   0.00720  -0.00520   0.00199   2.15419
   D57       -2.53784  -0.00002   0.00188  -0.00044   0.00144  -2.53639
   D58        1.64621  -0.00003   0.00100  -0.00028   0.00072   1.64693
   D59       -0.40641  -0.00001   0.00160  -0.00029   0.00131  -0.40511
   D60       -0.49571   0.00000   0.00186  -0.00042   0.00144  -0.49428
   D61       -2.59486  -0.00001   0.00097  -0.00026   0.00072  -2.59414
   D62        1.63571   0.00001   0.00158  -0.00028   0.00130   1.63701
   D63        1.66392  -0.00001   0.00195  -0.00040   0.00156   1.66547
   D64       -0.43523  -0.00002   0.00107  -0.00023   0.00084  -0.43439
   D65       -2.48785   0.00000   0.00167  -0.00025   0.00142  -2.48643
   D66        1.04466   0.00003   0.00372  -0.00052   0.00321   1.04787
   D67       -0.94062   0.00006   0.00348  -0.00031   0.00317  -0.93745
   D68       -3.12068   0.00001   0.00372  -0.00052   0.00320  -3.11748
   D69        2.49965   0.00001   0.00031  -0.00030   0.00001   2.49966
   D70        2.30159   0.00000  -0.00040   0.00010  -0.00030   2.30129
         Item               Value     Threshold  Converged?
 Maximum Force            0.000137     0.000450     YES
 RMS     Force            0.000034     0.000300     YES
 Maximum Displacement     0.058897     0.001800     NO 
 RMS     Displacement     0.010683     0.001200     NO 
 Predicted change in Energy=-1.468075D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jun  2 01:35:17 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.892669    0.178189    1.293068
      2          6           0       -2.575749    0.485393   -0.020194
      3          6           0       -3.578916    1.625085    0.063483
      4          1           0       -4.042907    1.765304   -0.905831
      5          1           0       -3.093019    2.551305    0.352355
      6          1           0       -4.352745    1.398869    0.785461
      7          7           0       -1.538603    0.701174   -1.042041
      8          1           0       -3.097019   -0.434580   -0.273646
      9          1           0       -1.303481    1.690476   -1.098026
     10          1           0       -1.911537    0.444641   -1.942917
     11          8           0       -2.683478    0.243247    2.331191
     12          1           0       -2.209106   -0.014418    3.125385
     13          8           0       -0.730490   -0.143087    1.369024
     14          1           0        3.063015   -1.529189    2.212014
     15          6           0        2.749025   -0.524269    1.955868
     16          8           0        1.375378    1.339271   -0.427539
     17          1           0        2.291079   -1.553747   -1.125830
     18          1           0        1.736438   -0.370721    2.312238
     19          1           0        3.409499    0.177329    2.449412
     20          6           0        2.448571    1.062761    0.073710
     21          1           0        1.725023   -2.092900    0.287647
     22          7           0        1.893018   -1.246696   -0.250603
     23          6           0        2.824503   -0.347831    0.441637
     24          1           0        3.062618    2.835794    0.147224
     25          8           0        3.353124    1.946740    0.364881
     26          1           0        3.843059   -0.515924    0.110543
     27          8           0       -0.466128    3.402852   -1.331829
     28          8           0        0.792082   -3.716686    0.852836
     29         29           0        0.125349   -0.380306   -0.697681
     30         17           0       -0.764246   -2.293803   -1.651061
     31          1           0        0.386352    3.142689   -0.987673
     32          1           0       -0.682616    4.231256   -0.914196
     33          1           0        0.159449   -3.692012    0.133436
     34          1           0        1.128228   -4.607557    0.882780
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511830   0.000000
     3  C    2.539452   1.520606   0.000000
     4  H    3.460870   2.138944   1.083753   0.000000
     5  H    2.820897   2.162025   1.085092   1.761566   0.000000
     6  H    2.792794   2.154353   1.082237   1.758051   1.761419
     7  N    2.419011   1.471871   2.497734   2.724421   2.789899
     8  H    2.068946   1.087340   2.141985   2.476662   3.050803
     9  H    2.889894   2.057331   2.555579   2.747179   2.459080
    10  H    3.246991   2.034625   2.863431   2.713381   3.331996
    11  O    1.306640   2.366273   2.802460   3.826620   3.067677
    12  H    1.869389   3.206073   3.733576   4.772938   3.879939
    13  O    1.208159   2.393720   3.597832   4.448487   3.724903
    14  H    5.321504   6.390379   7.660344   8.430230   7.616135
    15  C    4.741105   5.768661   6.945767   7.717630   6.794107
    16  O    3.871528   4.062812   4.986764   5.456013   4.695085
    17  H    5.133655   5.391338   6.780580   7.154291   6.930006
    18  H    3.809256   4.976759   6.106810   6.951216   5.975201
    19  H    5.426796   6.482056   7.525064   8.325724   7.232990
    20  C    4.595178   5.058257   6.053669   6.602451   5.744791
    21  H    4.388213   5.023843   6.481159   7.041246   6.692261
    22  N    4.329508   4.798239   6.187716   6.688548   6.296739
    23  C    4.822172   5.483636   6.711123   7.310426   6.590146
    24  H    5.738527   6.110940   6.751503   7.262462   6.165620
    25  O    5.613167   6.118444   6.946040   7.506591   6.474443
    26  H    5.897350   6.497756   7.724756   8.271970   7.587855
    27  O    4.395857   3.831770   3.846661   3.956815   3.234527
    28  O    4.750973   5.455450   6.947174   7.518129   7.391360
    29  Cu   2.889186   2.916222   4.280484   4.692689   4.478260
    30  Cl   4.006492   3.696647   5.120518   5.270800   5.736891
    31  H    4.379951   4.095275   4.373945   4.639205   3.775107
    32  H    4.771121   4.291233   4.017031   4.168038   3.199442
    33  H    4.531489   4.995560   6.500137   6.965786   7.043116
    34  H    5.674286   6.361835   7.853297   8.399591   8.327639
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.427235   0.000000
     8  H    2.461725   2.075820   0.000000
     9  H    3.595910   1.018399   2.900386   0.000000
    10  H    3.783397   1.008199   2.228197   1.623476   0.000000
    11  O    2.551705   3.591536   2.723167   3.969684   4.347924
    12  H    3.473876   4.281248   3.538126   4.643708   5.097741
    13  O    3.979813   2.679377   2.895478   3.126757   3.565003
    14  H    8.099511   6.061211   6.732213   6.355226   6.775369
    15  C    7.450064   5.373353   6.257396   5.536621   6.153060
    16  O    5.855451   3.045663   4.813788   2.783736   3.728343
    17  H    7.517404   4.445014   5.568693   4.842171   4.724740
    18  H    6.522320   4.808954   5.482078   5.011940   5.663822
    19  H    8.032019   6.078517   7.079848   6.089837   6.904885
    20  C    6.846711   4.156104   5.754672   3.980564   4.843490
    21  H    7.027057   4.497351   5.130025   5.040423   4.963778
    22  N    6.861632   4.024498   5.055742   4.422975   4.494350
    23  C    7.394732   4.726352   5.965197   4.854432   5.361360
    24  H    7.580218   5.209816   6.986673   4.682438   5.901569
    25  O    7.736761   5.240215   6.905269   4.887714   5.941287
    26  H    8.443528   5.636671   6.951180   5.728501   6.185043
    27  O    4.858463   2.921172   4.771501   1.920432   3.348678
    28  O    7.255529   5.342297   5.212129   6.118387   5.695827
    29  Cu   5.041676   2.014179   3.250600   2.547542   2.525877
    30  Cl   5.696472   3.152843   3.285698   4.058460   2.983376
    31  H    5.352004   3.109566   5.043863   2.230837   3.670455
    32  H    4.937722   3.634630   5.292416   2.621990   4.111808
    33  H    6.833894   4.854401   4.623977   5.712079   5.070712
    34  H    8.131894   6.244962   6.050105   7.035768   6.538306
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960294   0.000000
    13  O    2.211149   2.299492   0.000000
    14  H    6.014807   5.560938   4.125844   0.000000
    15  C    5.499276   5.119647   3.549184   1.083542   0.000000
    16  O    5.028535   5.225349   3.140016   4.247755   3.322698
    17  H    6.318733   6.379187   4.164629   3.426032   3.281219
    18  H    4.462395   4.044191   2.650887   1.764057   1.084393
    19  H    6.094480   5.662370   4.290619   1.757445   1.082614
    20  C    5.666193   5.671595   3.638452   3.415858   2.480213
    21  H    5.391524   5.277330   3.316729   2.410640   2.508415
    22  N    5.461675   5.453735   3.274743   2.741018   2.474503
    23  C    5.853002   5.714096   3.679666   2.141665   1.526343
    24  H    6.671478   6.692102   4.975358   4.828709   3.828780
    25  O    6.573342   6.511907   4.695911   3.946916   3.000343
    26  H    6.935654   6.780080   4.758165   2.459951   2.145275
    27  O    5.321415   5.880686   4.465219   7.024152   6.047185
    28  O    5.472305   5.280000   3.918583   3.433605   3.903566
    29  Cu   4.177606   4.494373   2.249445   4.291403   3.734397
    30  Cl   5.096901   5.486132   3.707780   5.491440   5.337065
    31  H    5.370798   5.798359   4.194958   6.263303   5.262437
    32  H    5.517263   6.055917   4.934598   7.548885   6.529046
    33  H    5.329036   5.299671   3.861806   4.174804   4.479035
    34  H    6.336978   6.104425   4.860325   3.871255   4.522360
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.113788   0.000000
    18  H    3.249741   3.677973   0.000000
    19  H    3.710068   4.126723   1.765873   0.000000
    20  C    1.216328   2.882675   2.751910   2.711334   0.000000
    21  H    3.523286   1.615247   2.658007   3.558740   3.244609
    22  N    2.643196   1.009334   2.712933   3.408467   2.397376
    23  C    2.387833   2.048347   2.164153   2.156194   1.505478
    24  H    2.327383   4.635085   4.089960   3.533812   1.877792
    25  O    2.215497   3.950136   3.431690   2.734824   1.297850
    26  H    3.133805   2.239272   3.050638   2.477676   2.106704
    27  O    2.909854   5.675606   5.689497   6.302561   3.993374
    28  O    5.248076   3.292479   3.770563   4.956136   5.118018
    29  Cu   2.143011   2.500132   3.413988   4.582662   2.841628
    30  Cl   4.390242   3.187250   5.065511   6.351419   4.956163
    31  H    2.131721   5.069870   5.005616   5.454020   3.115346
    32  H    3.582701   6.507988   6.118814   6.670351   4.562855
    33  H    5.206437   3.271356   4.273763   5.558631   5.277454
    34  H    6.094488   3.835686   4.512654   5.527537   5.877959
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.016857   0.000000
    23  C    2.068293   1.467930   0.000000
    24  H    5.108904   4.265320   3.206064   0.000000
    25  O    4.356073   3.564936   2.355926   0.960305   0.000000
    26  H    2.646564   2.113556   1.084129   3.441576   2.523775
    27  O    6.134097   5.324746   5.295381   3.867971   4.425582
    28  O    1.956144   2.920700   3.955882   6.970525   6.234696
    29  Cu   2.542205   2.018703   2.929937   4.436746   4.118582
    30  Cl   3.161552   3.181001   4.587517   6.647667   6.244915
    31  H    5.552465   4.698937   4.491240   2.923111   3.472958
    32  H    6.872853   6.089516   5.925049   4.135300   4.810639
    33  H    2.243203   3.021973   4.287312   7.144287   6.484493
    34  H    2.652140   3.628339   4.606215   7.725696   6.940979
                   26         27         28         29         30
    26  H    0.000000
    27  O    6.000528   0.000000
    28  O    4.483786   7.552727   0.000000
    29  Cu   3.806966   3.881273   3.738993   0.000000
    30  Cl   5.243221   5.713376   3.273570   2.315552   0.000000
    31  H    5.151733   0.955432   7.113587   3.544533   5.596374
    32  H    6.638339   0.952647   8.274474   4.686810   6.567041
    33  H    4.863851   7.271551   0.958317   3.414574   2.447985
    34  H    4.970726   8.462454   0.952650   4.623124   3.918580
                   31         32         33         34
    31  H    0.000000
    32  H    1.527439   0.000000
    33  H    6.929755   8.036466   0.000000
    34  H    8.007202   9.199614   1.529141   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 9.98D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.821570    0.345238   -1.443344
      2          6           0       -2.653780    0.250133   -0.184768
      3          6           0       -3.941662   -0.538960   -0.360653
      4          1           0       -4.491964   -0.538515    0.572989
      5          1           0       -3.733765   -1.566687   -0.639905
      6          1           0       -4.561886   -0.089830   -1.125403
      7          7           0       -1.800306   -0.268591    0.896394
      8          1           0       -2.894784    1.282564    0.056713
      9          1           0       -1.873735   -1.283248    0.943453
     10          1           0       -2.141449    0.083783    1.777257
     11          8           0       -2.522614    0.522594   -2.531641
     12          1           0       -1.939641    0.630493   -3.287063
     13          8           0       -0.614059    0.306313   -1.436278
     14          1           0        3.468504    0.503712   -1.998681
     15          6           0        2.853637   -0.363191   -1.787777
     16          8           0        0.828215   -1.742721    0.456077
     17          1           0        2.510666    0.743833    1.281957
     18          1           0        1.868148   -0.206975   -2.212413
     19          1           0        3.308556   -1.227642   -2.254496
     20          6           0        1.966975   -1.796225    0.032030
     21          1           0        2.228813    1.432582   -0.151642
     22          7           0        2.100692    0.572624    0.375666
     23          6           0        2.768900   -0.560039   -0.276555
     24          1           0        2.030855   -3.671364   -0.044625
     25          8           0        2.586327   -2.908234   -0.221456
     26          1           0        3.766132   -0.704049    0.123603
     27          8           0       -1.600325   -3.168156    1.189274
     28          8           0        1.860895    3.262668   -0.736381
     29         29           0        0.129170    0.269921    0.686524
     30         17           0       -0.216085    2.357722    1.626559
     31          1           0       -0.687460   -3.172184    0.907297
     32          1           0       -2.023551   -3.892924    0.738577
     33          1           0        1.201457    3.424599   -0.060147
     34          1           0        2.447450    4.013211   -0.722953
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4017501      0.3299808      0.2556291
 Leave Link  202 at Wed Jun  2 01:35:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1954.5010549587 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2603
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.48D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     164
 GePol: Fraction of low-weight points (<1% of avg)   =       6.30%
 GePol: Cavity surface area                          =    342.542 Ang**2
 GePol: Cavity volume                                =    359.893 Ang**3
 Leave Link  301 at Wed Jun  2 01:35:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.04D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   533   533   533   533   533 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed Jun  2 01:35:18 2021, MaxMem=  4294967296 cpu:        10.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jun  2 01:35:18 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.000608    0.000426    0.003625 Ang=   0.42 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.40592392197    
 Leave Link  401 at Wed Jun  2 01:35:22 2021, MaxMem=  4294967296 cpu:        63.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20326827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    626.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.59D-15 for   2521    949.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for    162.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.98D-12 for   1271   1229.
 E= -2900.78479362781    
 DIIS: error= 2.12D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.78479362781     IErMin= 1 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-04 BMatP= 4.86D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=1.36D-02              OVMax= 1.95D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.26D-04    CP:  1.00D+00
 E= -2900.78496632493     Delta-E=       -0.000172697121 Rises=F Damp=F
 DIIS: error= 4.60D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.78496632493     IErMin= 2 ErrMin= 4.60D-05
 ErrMax= 4.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 4.86D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D+00 0.110D+01
 Coeff:     -0.102D+00 0.110D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.41D-05 MaxDP=4.25D-03 DE=-1.73D-04 OVMax= 5.59D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.94D-05    CP:  1.00D+00  1.11D+00
 E= -2900.78497164709     Delta-E=       -0.000005322156 Rises=F Damp=F
 DIIS: error= 4.83D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.78497164709     IErMin= 2 ErrMin= 4.60D-05
 ErrMax= 4.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.699D-01 0.545D+00 0.525D+00
 Coeff:     -0.699D-01 0.545D+00 0.525D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=2.65D-03 DE=-5.32D-06 OVMax= 3.56D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.25D-06    CP:  1.00D+00  1.10D+00  6.40D-01
 E= -2900.78497350355     Delta-E=       -0.000001856465 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78497350355     IErMin= 4 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 1.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.745D-02 0.121D-01 0.172D+00 0.823D+00
 Coeff:     -0.745D-02 0.121D-01 0.172D+00 0.823D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=4.50D-04 DE=-1.86D-06 OVMax= 9.59D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.74D-06    CP:  1.00D+00  1.10D+00  6.94D-01  1.04D+00
 E= -2900.78497364256     Delta-E=       -0.000000139005 Rises=F Damp=F
 DIIS: error= 9.88D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78497364256     IErMin= 5 ErrMin= 9.88D-06
 ErrMax= 9.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 6.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-02-0.522D-01 0.413D-01 0.456D+00 0.552D+00
 Coeff:      0.324D-02-0.522D-01 0.413D-01 0.456D+00 0.552D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.34D-07 MaxDP=1.56D-04 DE=-1.39D-07 OVMax= 5.45D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.98D-07    CP:  1.00D+00  1.10D+00  7.02D-01  1.06D+00  8.55D-01
 E= -2900.78497368391     Delta-E=       -0.000000041356 Rises=F Damp=F
 DIIS: error= 5.98D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78497368391     IErMin= 6 ErrMin= 5.98D-06
 ErrMax= 5.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 2.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-02-0.228D-01-0.452D-02 0.789D-01 0.226D+00 0.720D+00
 Coeff:      0.215D-02-0.228D-01-0.452D-02 0.789D-01 0.226D+00 0.720D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.06D-07 MaxDP=6.43D-05 DE=-4.14D-08 OVMax= 6.45D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.53D-07    CP:  1.00D+00  1.10D+00  6.99D-01  1.07D+00  8.39D-01
                    CP:  1.20D+00
 E= -2900.78497370078     Delta-E=       -0.000000016869 Rises=F Damp=F
 DIIS: error= 5.78D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78497370078     IErMin= 7 ErrMin= 5.78D-06
 ErrMax= 5.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 2.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-03 0.437D-02-0.157D-01-0.105D+00-0.617D-01 0.387D+00
 Coeff-Com:  0.791D+00
 Coeff:      0.140D-03 0.437D-02-0.157D-01-0.105D+00-0.617D-01 0.387D+00
 Coeff:      0.791D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.41D-07 MaxDP=5.55D-05 DE=-1.69D-08 OVMax= 7.78D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.34D-07    CP:  1.00D+00  1.10D+00  7.02D-01  1.08D+00  9.09D-01
                    CP:  1.31D+00  1.28D+00
 E= -2900.78497371740     Delta-E=       -0.000000016621 Rises=F Damp=F
 DIIS: error= 4.88D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78497371740     IErMin= 8 ErrMin= 4.88D-06
 ErrMax= 4.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-09 BMatP= 1.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-02 0.136D-01-0.130D-02-0.640D-01-0.134D+00-0.273D+00
 Coeff-Com:  0.146D+00 0.131D+01
 Coeff:     -0.111D-02 0.136D-01-0.130D-02-0.640D-01-0.134D+00-0.273D+00
 Coeff:      0.146D+00 0.131D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.95D-07 MaxDP=3.32D-05 DE=-1.66D-08 OVMax= 1.24D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.00D+00  1.10D+00  7.04D-01  1.08D+00  9.65D-01
                    CP:  1.53D+00  1.66D+00  2.09D+00
 E= -2900.78497373846     Delta-E=       -0.000000021053 Rises=F Damp=F
 DIIS: error= 3.85D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78497373846     IErMin= 9 ErrMin= 3.85D-06
 ErrMax= 3.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 8.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.341D-03-0.192D-02 0.152D-01 0.943D-01 0.415D-01-0.454D+00
 Coeff-Com: -0.768D+00 0.206D+00 0.187D+01
 Coeff:     -0.341D-03-0.192D-02 0.152D-01 0.943D-01 0.415D-01-0.454D+00
 Coeff:     -0.768D+00 0.206D+00 0.187D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.61D-07 MaxDP=6.02D-05 DE=-2.11D-08 OVMax= 2.22D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.88D-07    CP:  1.00D+00  1.10D+00  7.04D-01  1.09D+00  1.01D+00
                    CP:  1.79D+00  2.43D+00  3.00D+00  2.65D+00
 E= -2900.78497376437     Delta-E=       -0.000000025915 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78497376437     IErMin=10 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 5.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.806D-03-0.125D-01 0.585D-02 0.851D-01 0.124D+00 0.623D-01
 Coeff-Com: -0.400D+00-0.980D+00 0.673D+00 0.144D+01
 Coeff:      0.806D-03-0.125D-01 0.585D-02 0.851D-01 0.124D+00 0.623D-01
 Coeff:     -0.400D+00-0.980D+00 0.673D+00 0.144D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.51D-07 MaxDP=5.92D-05 DE=-2.59D-08 OVMax= 2.17D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.56D-07    CP:  1.00D+00  1.10D+00  7.07D-01  1.10D+00  1.06D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
 E= -2900.78497377490     Delta-E=       -0.000000010533 Rises=F Damp=F
 DIIS: error= 4.12D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78497377490     IErMin=11 ErrMin= 4.12D-07
 ErrMax= 4.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 1.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-03-0.311D-02-0.398D-03 0.106D-01 0.247D-01 0.786D-01
 Coeff-Com: -0.144D-01-0.263D+00-0.745D-01 0.359D+00 0.882D+00
 Coeff:      0.262D-03-0.311D-02-0.398D-03 0.106D-01 0.247D-01 0.786D-01
 Coeff:     -0.144D-01-0.263D+00-0.745D-01 0.359D+00 0.882D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.16D-05 DE=-1.05D-08 OVMax= 3.20D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.55D-08    CP:  1.00D+00  1.10D+00  7.07D-01  1.10D+00  1.08D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.16D+00
 E= -2900.78497377525     Delta-E=       -0.000000000343 Rises=F Damp=F
 DIIS: error= 3.29D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78497377525     IErMin=12 ErrMin= 3.29D-07
 ErrMax= 3.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-11 BMatP= 1.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-04 0.931D-03-0.118D-02-0.106D-01-0.118D-01 0.217D-01
 Coeff-Com:  0.640D-01 0.660D-01-0.149D+00-0.112D+00 0.381D+00 0.752D+00
 Coeff:     -0.331D-04 0.931D-03-0.118D-02-0.106D-01-0.118D-01 0.217D-01
 Coeff:      0.640D-01 0.660D-01-0.149D+00-0.112D+00 0.381D+00 0.752D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=7.43D-06 DE=-3.43D-10 OVMax= 8.21D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.00D-08    CP:  1.00D+00  1.10D+00  7.06D-01  1.10D+00  1.08D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.20D+00  1.17D+00
 E= -2900.78497377530     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 2.87D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.78497377530     IErMin=13 ErrMin= 2.87D-07
 ErrMax= 2.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 6.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-04 0.741D-03-0.278D-03-0.454D-02-0.690D-02-0.613D-02
 Coeff-Com:  0.188D-01 0.583D-01-0.284D-01-0.860D-01-0.282D-01 0.209D+00
 Coeff-Com:  0.873D+00
 Coeff:     -0.489D-04 0.741D-03-0.278D-03-0.454D-02-0.690D-02-0.613D-02
 Coeff:      0.188D-01 0.583D-01-0.284D-01-0.860D-01-0.282D-01 0.209D+00
 Coeff:      0.873D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=9.61D-07 DE=-5.46D-11 OVMax= 4.31D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00  1.10D+00  7.06D-01  1.10D+00  1.08D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.20D+00  1.26D+00  1.18D+00
 E= -2900.78497377535     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 2.57D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.78497377535     IErMin=14 ErrMin= 2.57D-07
 ErrMax= 2.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 2.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.587D-05-0.330D-03 0.554D-03 0.473D-02 0.471D-02-0.127D-01
 Coeff-Com: -0.322D-01-0.210D-01 0.758D-01 0.403D-01-0.220D+00-0.366D+00
 Coeff-Com:  0.229D+00 0.130D+01
 Coeff:      0.587D-05-0.330D-03 0.554D-03 0.473D-02 0.471D-02-0.127D-01
 Coeff:     -0.322D-01-0.210D-01 0.758D-01 0.403D-01-0.220D+00-0.366D+00
 Coeff:      0.229D+00 0.130D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=1.60D-06 DE=-4.73D-11 OVMax= 6.43D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.29D-09    CP:  1.00D+00  1.10D+00  7.06D-01  1.10D+00  1.08D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.20D+00  1.33D+00  1.54D+00  2.06D+00
 E= -2900.78497377538     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.03D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.78497377538     IErMin=15 ErrMin= 2.03D-07
 ErrMax= 2.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.655D-04-0.112D-02 0.617D-03 0.799D-02 0.111D-01 0.227D-02
 Coeff-Com: -0.385D-01-0.855D-01 0.706D-01 0.131D+00-0.677D-01-0.451D+00
 Coeff-Com: -0.101D+01 0.632D+00 0.179D+01
 Coeff:      0.655D-04-0.112D-02 0.617D-03 0.799D-02 0.111D-01 0.227D-02
 Coeff:     -0.385D-01-0.855D-01 0.706D-01 0.131D+00-0.677D-01-0.451D+00
 Coeff:     -0.101D+01 0.632D+00 0.179D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.22D-08 MaxDP=2.69D-06 DE=-3.55D-11 OVMax= 1.27D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00  1.10D+00  7.06D-01  1.10D+00  1.08D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.21D+00  1.44D+00  2.05D+00  3.00D+00  3.00D+00
 E= -2900.78497377544     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 1.00D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.78497377544     IErMin=16 ErrMin= 1.00D-07
 ErrMax= 1.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 1.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.835D-05-0.351D-05-0.190D-03-0.146D-02-0.481D-03 0.735D-02
 Coeff-Com:  0.151D-01-0.571D-02-0.340D-01 0.134D-02 0.129D+00 0.134D+00
 Coeff-Com: -0.347D+00-0.666D+00 0.360D+00 0.141D+01
 Coeff:      0.835D-05-0.351D-05-0.190D-03-0.146D-02-0.481D-03 0.735D-02
 Coeff:      0.151D-01-0.571D-02-0.340D-01 0.134D-02 0.129D+00 0.134D+00
 Coeff:     -0.347D+00-0.666D+00 0.360D+00 0.141D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.38D-08 MaxDP=1.87D-06 DE=-5.37D-11 OVMax= 9.37D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  1.10D+00  7.06D-01  1.10D+00  1.08D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  1.21D+00  1.54D+00  2.48D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00
 E= -2900.78497377540     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 2.19D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2900.78497377544     IErMin=17 ErrMin= 2.19D-08
 ErrMax= 2.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-13 BMatP= 3.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04 0.255D-03-0.214D-03-0.235D-02-0.267D-02 0.178D-02
 Coeff-Com:  0.145D-01 0.170D-01-0.279D-01-0.290D-01 0.622D-01 0.148D+00
 Coeff-Com:  0.102D+00-0.376D+00-0.282D+00 0.500D+00 0.874D+00
 Coeff:     -0.119D-04 0.255D-03-0.214D-03-0.235D-02-0.267D-02 0.178D-02
 Coeff:      0.145D-01 0.170D-01-0.279D-01-0.290D-01 0.622D-01 0.148D+00
 Coeff:      0.102D+00-0.376D+00-0.282D+00 0.500D+00 0.874D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.72D-09 MaxDP=5.05D-07 DE= 3.27D-11 OVMax= 2.44D-06

 Error on total polarization charges =  0.01378
 SCF Done:  E(UBHandHLYP) =  -2900.78497378     A.U. after   17 cycles
            NFock= 17  Conv=0.67D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896625248297D+03 PE=-1.078316208629D+04 EE= 3.031250809261D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Wed Jun  2 01:40:59 2021, MaxMem=  4294967296 cpu:      5352.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.86968421D+02


 **** Warning!!: The largest beta MO coefficient is  0.86279573D+02

 Leave Link  801 at Wed Jun  2 01:40:59 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed Jun  2 01:41:00 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jun  2 01:41:01 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     247
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jun  2 01:50:17 2021, MaxMem=  4294967296 cpu:      8876.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.28D+02 2.60D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.36D+01 4.19D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.85D-01 1.31D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.37D-03 5.44D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.84D-05 7.35D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.24D-07 5.09D-05.
     96 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.57D-09 2.70D-06.
     42 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.41D-11 3.02D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.03D-13 2.45D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.38D-15 3.24D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 3.69D-16 1.94D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.02D-14
 Solved reduced A of dimension   758 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jun  2 02:38:51 2021, MaxMem=  4294967296 cpu:     46550.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     247
 Leave Link  701 at Wed Jun  2 02:39:07 2021, MaxMem=  4294967296 cpu:       250.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jun  2 02:39:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jun  2 02:46:06 2021, MaxMem=  4294967296 cpu:      6698.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.06530860D+00-3.08067816D+00-1.38582201D+00
 Polarizability= 1.91351964D+02-2.03175648D+00 1.75306433D+02
                -5.95239821D+00 4.34968884D+00 1.63555315D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000249    0.000000920   -0.000001221
      2        6          -0.000001355   -0.000005657   -0.000006732
      3        6          -0.000001364    0.000000004   -0.000003908
      4        1           0.000002081   -0.000000021   -0.000006242
      5        1          -0.000001461   -0.000003566   -0.000004191
      6        1          -0.000002079   -0.000003771   -0.000007097
      7        7           0.000001931   -0.000003818   -0.000004658
      8        1           0.000001348   -0.000001311   -0.000007575
      9        1           0.000001515    0.000003941    0.000003967
     10        1           0.000003573    0.000000790   -0.000004384
     11        8          -0.000005472   -0.000007187   -0.000005677
     12        1          -0.000004755   -0.000003870   -0.000005736
     13        8          -0.000004495   -0.000007124    0.000000471
     14        1          -0.000002334   -0.000003093    0.000003286
     15        6          -0.000002578   -0.000003332    0.000006703
     16        8          -0.000001618    0.000010811    0.000008211
     17        1           0.000006461    0.000006203   -0.000001569
     18        1          -0.000006408    0.000002341    0.000003958
     19        1          -0.000005565   -0.000002187    0.000007685
     20        6           0.000004997    0.000003183   -0.000001352
     21        1          -0.000007407    0.000005798   -0.000003452
     22        7           0.000002399   -0.000000842    0.000011629
     23        6          -0.000005894   -0.000002657    0.000007721
     24        1           0.000002809   -0.000010448    0.000001175
     25        8          -0.000001820    0.000001144    0.000012272
     26        1           0.000003536    0.000003127    0.000007088
     27        8           0.000003726    0.000006839    0.000004634
     28        8          -0.000005763   -0.000002316   -0.000017011
     29       29           0.000009345    0.000007607   -0.000004999
     30       17           0.000006748    0.000002807   -0.000006594
     31        1          -0.000000163    0.000006164    0.000014549
     32        1           0.000001107    0.000002403    0.000006699
     33        1           0.000008192   -0.000003007   -0.000000531
     34        1           0.000000515    0.000000125   -0.000007120
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017011 RMS     0.000005436
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jun  2 02:46:06 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000051000 RMS     0.000011079
 Search for a local minimum.
 Step number  15 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11079D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.63D-07 DEPred=-1.47D-06 R= 3.15D-01
 Trust test= 3.15D-01 RLast= 4.08D-02 DXMaxT set to 1.01D+00
 ITU=  0  1  1  0  1  1  0 -1  0 -1  0  1  1  1  0
     Eigenvalues ---    0.00037   0.00101   0.00157   0.00182   0.00204
     Eigenvalues ---    0.00243   0.00267   0.00286   0.00329   0.00348
     Eigenvalues ---    0.00557   0.00615   0.00725   0.00940   0.01248
     Eigenvalues ---    0.01652   0.01890   0.01910   0.01997   0.02752
     Eigenvalues ---    0.02927   0.03295   0.03449   0.03642   0.03901
     Eigenvalues ---    0.04382   0.04538   0.04642   0.04724   0.04789
     Eigenvalues ---    0.04854   0.04875   0.05126   0.05317   0.05718
     Eigenvalues ---    0.05799   0.06080   0.07105   0.07892   0.08299
     Eigenvalues ---    0.08875   0.09572   0.10451   0.10738   0.11876
     Eigenvalues ---    0.12124   0.13203   0.13212   0.13454   0.14073
     Eigenvalues ---    0.14923   0.15132   0.15688   0.15952   0.16212
     Eigenvalues ---    0.16585   0.18174   0.19209   0.20298   0.20532
     Eigenvalues ---    0.21206   0.24884   0.25378   0.26040   0.26379
     Eigenvalues ---    0.27186   0.30474   0.31210   0.33900   0.35554
     Eigenvalues ---    0.35636   0.35806   0.35860   0.36046   0.36105
     Eigenvalues ---    0.36695   0.36737   0.37738   0.39216   0.41524
     Eigenvalues ---    0.43215   0.45546   0.47159   0.47498   0.49199
     Eigenvalues ---    0.51577   0.52645   0.55100   0.55491   0.56953
     Eigenvalues ---    0.57846   0.57958   0.78635   0.86386   0.88950
     Eigenvalues ---    2.63245
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-2.80514453D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.12D-05 SmlDif=  1.00D-05
 RMS Error=  0.4881166563D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.88276    0.19309   -0.03692   -0.02856   -0.01037
 Iteration  1 RMS(Cart)=  0.00263248 RMS(Int)=  0.00000275
 Iteration  2 RMS(Cart)=  0.00000467 RMS(Int)=  0.00000123
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000123
 ITry= 1 IFail=0 DXMaxC= 1.25D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85694   0.00000  -0.00001   0.00001   0.00001   2.85695
    R2        2.46919   0.00000  -0.00001  -0.00002  -0.00003   2.46916
    R3        2.28309   0.00000   0.00001   0.00001   0.00002   2.28311
    R4        2.87353   0.00000  -0.00001  -0.00002  -0.00003   2.87350
    R5        2.78143   0.00000  -0.00001   0.00000  -0.00001   2.78142
    R6        2.05478   0.00000   0.00000   0.00001   0.00001   2.05479
    R7        2.04800   0.00000   0.00000   0.00000   0.00000   2.04800
    R8        2.05053   0.00000   0.00000  -0.00001  -0.00001   2.05052
    R9        2.04513   0.00000   0.00000   0.00000   0.00000   2.04514
   R10        1.92449   0.00000   0.00001   0.00001   0.00001   1.92451
   R11        1.90522   0.00000   0.00000   0.00000   0.00000   1.90522
   R12        3.80625   0.00000  -0.00008  -0.00007  -0.00015   3.80609
   R13        1.81469   0.00000   0.00000   0.00000   0.00000   1.81469
   R14        2.04760   0.00000   0.00000   0.00000   0.00000   2.04760
   R15        2.04921   0.00000   0.00000   0.00000   0.00000   2.04921
   R16        2.04584   0.00000   0.00001   0.00000   0.00001   2.04585
   R17        2.88437   0.00000   0.00002   0.00000   0.00001   2.88438
   R18        2.29853   0.00000   0.00002   0.00000   0.00001   2.29854
   R19        4.02837   0.00000   0.00035  -0.00026   0.00009   4.02846
   R20        1.90736   0.00000   0.00001   0.00001   0.00002   1.90738
   R21        2.84494   0.00001  -0.00003   0.00002  -0.00001   2.84494
   R22        2.45258  -0.00001  -0.00001   0.00000  -0.00002   2.45257
   R23        1.92158   0.00000   0.00000  -0.00001  -0.00001   1.92157
   R24        3.69658   0.00000   0.00017   0.00049   0.00065   3.69723
   R25        4.23904   0.00000   0.00025   0.00052   0.00078   4.23982
   R26        2.77399   0.00001  -0.00004   0.00000  -0.00004   2.77394
   R27        3.81480  -0.00001  -0.00004  -0.00003  -0.00006   3.81473
   R28        2.04871   0.00000  -0.00002   0.00001  -0.00001   2.04869
   R29        1.81471  -0.00001  -0.00002   0.00000  -0.00002   1.81469
   R30        1.80550   0.00000   0.00000   0.00000   0.00000   1.80551
   R31        1.80024   0.00000   0.00000   0.00000   0.00000   1.80024
   R32        1.81096  -0.00001   0.00000  -0.00001  -0.00001   1.81095
   R33        1.80025   0.00000   0.00000   0.00000   0.00000   1.80024
   R34        4.37576   0.00000   0.00012   0.00003   0.00015   4.37591
    A1        1.98950   0.00000   0.00004   0.00006   0.00010   1.98960
    A2        2.14513   0.00000  -0.00005  -0.00006  -0.00011   2.14502
    A3        2.14776   0.00000   0.00001   0.00000   0.00001   2.14777
    A4        1.98512   0.00000   0.00003   0.00010   0.00013   1.98525
    A5        1.89071   0.00001  -0.00010  -0.00007  -0.00017   1.89054
    A6        1.82054   0.00000   0.00003  -0.00003  -0.00001   1.82054
    A7        1.97489   0.00000   0.00005  -0.00001   0.00004   1.97494
    A8        1.90783   0.00000   0.00003   0.00001   0.00004   1.90787
    A9        1.87551   0.00000  -0.00004  -0.00001  -0.00005   1.87546
   A10        1.90731   0.00000   0.00000  -0.00001  -0.00001   1.90730
   A11        1.93799   0.00000   0.00002  -0.00001   0.00002   1.93800
   A12        1.93025   0.00000  -0.00002   0.00002   0.00000   1.93024
   A13        1.89587   0.00000   0.00001  -0.00001   0.00000   1.89587
   A14        1.89398   0.00000  -0.00001   0.00000  -0.00001   1.89398
   A15        1.89759   0.00000  -0.00001   0.00001   0.00001   1.89760
   A16        1.92119   0.00000  -0.00007   0.00000  -0.00007   1.92112
   A17        1.89906   0.00000   0.00000   0.00001   0.00001   1.89906
   A18        1.96569   0.00000  -0.00022  -0.00004  -0.00026   1.96543
   A19        1.85819   0.00000   0.00006   0.00002   0.00008   1.85828
   A20        1.91799   0.00000   0.00011   0.00001   0.00012   1.91811
   A21        1.89835   0.00000   0.00014   0.00001   0.00015   1.89850
   A22        1.92276   0.00000   0.00000  -0.00001  -0.00001   1.92275
   A23        1.90099   0.00000   0.00000   0.00003   0.00003   1.90102
   A24        1.89281   0.00000   0.00000  -0.00002  -0.00002   1.89279
   A25        1.90435   0.00000  -0.00001   0.00002   0.00001   1.90435
   A26        1.90508   0.00000   0.00000   0.00000   0.00000   1.90508
   A27        1.93460   0.00000   0.00000   0.00000   0.00000   1.93460
   A28        1.92536   0.00000   0.00002  -0.00003  -0.00001   1.92535
   A29        2.36024  -0.00004  -0.00025   0.00019  -0.00006   2.36018
   A30        2.13417   0.00005  -0.00003  -0.00001  -0.00003   2.13414
   A31        2.15623  -0.00002   0.00007   0.00000   0.00006   2.15630
   A32        1.99250  -0.00003  -0.00004   0.00001  -0.00003   1.99247
   A33        2.74535   0.00000  -0.00029  -0.00060  -0.00090   2.74445
   A34        2.30790   0.00000  -0.00039  -0.00058  -0.00096   2.30695
   A35        1.84522   0.00001  -0.00006  -0.00005  -0.00010   1.84512
   A36        1.92297  -0.00002  -0.00004  -0.00003  -0.00006   1.92291
   A37        1.85861  -0.00001  -0.00004  -0.00010  -0.00014   1.85847
   A38        1.94420   0.00000   0.00005   0.00011   0.00017   1.94437
   A39        1.90680  -0.00003   0.00009   0.00006   0.00015   1.90695
   A40        1.97935   0.00005  -0.00001  -0.00002  -0.00003   1.97932
   A41        1.91603  -0.00002  -0.00020  -0.00003  -0.00022   1.91580
   A42        1.94515   0.00000  -0.00003   0.00004   0.00001   1.94516
   A43        1.90870   0.00001   0.00004  -0.00001   0.00004   1.90874
   A44        1.87553   0.00003  -0.00004  -0.00003  -0.00007   1.87546
   A45        1.88099  -0.00001   0.00016   0.00002   0.00018   1.88117
   A46        1.93608  -0.00002   0.00006   0.00000   0.00006   1.93614
   A47        1.94860  -0.00001   0.00005  -0.00002   0.00003   1.94863
   A48        1.85629   0.00000   0.00001   0.00000   0.00001   1.85630
   A49        2.23580   0.00000  -0.00003   0.00015   0.00011   2.23591
   A50        1.85523   0.00000   0.00001   0.00000   0.00001   1.85524
   A51        1.62676  -0.00002  -0.00005  -0.00005  -0.00011   1.62665
   A52        1.64379  -0.00003  -0.00015   0.00002  -0.00013   1.64366
   A53        2.40234   0.00001  -0.00008   0.00013   0.00005   2.40239
   A54        3.27055  -0.00005  -0.00020  -0.00003  -0.00023   3.27032
   A55        3.13895   0.00003   0.00014   0.00005   0.00019   3.13914
    D1        0.69191   0.00000  -0.00021  -0.00075  -0.00096   0.69095
    D2        2.90394   0.00000  -0.00020  -0.00074  -0.00094   2.90300
    D3       -1.38526   0.00000  -0.00028  -0.00079  -0.00107  -1.38633
    D4       -2.49147   0.00000  -0.00019  -0.00079  -0.00099  -2.49246
    D5       -0.27944   0.00000  -0.00019  -0.00078  -0.00097  -0.28041
    D6        1.71455   0.00000  -0.00026  -0.00084  -0.00110   1.71345
    D7        3.07956   0.00000  -0.00002   0.00008   0.00006   3.07963
    D8       -0.02017   0.00000  -0.00003   0.00013   0.00010  -0.02008
    D9       -3.11476   0.00000  -0.00021   0.00015  -0.00006  -3.11482
   D10        1.07740   0.00000  -0.00023   0.00018  -0.00006   1.07734
   D11       -1.03086   0.00000  -0.00023   0.00015  -0.00008  -1.03093
   D12        1.00118   0.00000  -0.00013   0.00016   0.00003   1.00121
   D13       -1.08985   0.00000  -0.00016   0.00019   0.00003  -1.08982
   D14        3.08508   0.00000  -0.00016   0.00016   0.00001   3.08509
   D15       -1.08814   0.00000  -0.00014   0.00017   0.00004  -1.08810
   D16        3.10402   0.00000  -0.00016   0.00020   0.00004   3.10406
   D17        0.99577   0.00000  -0.00016   0.00018   0.00002   0.99579
   D18       -1.60769   0.00000   0.00092   0.00052   0.00144  -1.60625
   D19        2.64544   0.00000   0.00088   0.00049   0.00137   2.64681
   D20        0.53926   0.00000   0.00085   0.00050   0.00135   0.54061
   D21        0.61025   0.00000   0.00091   0.00060   0.00151   0.61176
   D22       -1.41981   0.00000   0.00088   0.00057   0.00144  -1.41837
   D23        2.75720   0.00000   0.00085   0.00058   0.00142   2.75863
   D24        2.71800   0.00000   0.00095   0.00060   0.00155   2.71955
   D25        0.68794   0.00000   0.00092   0.00057   0.00148   0.68942
   D26       -1.41823   0.00000   0.00088   0.00058   0.00146  -1.41677
   D27        1.43197  -0.00001  -0.00125   0.00056  -0.00069   1.43128
   D28       -2.70248   0.00000  -0.00142   0.00054  -0.00088  -2.70336
   D29       -0.67461   0.00000  -0.00120   0.00057  -0.00063  -0.67524
   D30       -3.09885   0.00002  -0.00017  -0.00002  -0.00020  -3.09905
   D31        1.10847  -0.00001   0.00002   0.00001   0.00002   1.10849
   D32       -1.03854   0.00000  -0.00006  -0.00002  -0.00008  -1.03862
   D33        1.09098   0.00001  -0.00017  -0.00007  -0.00023   1.09074
   D34       -0.98489  -0.00002   0.00002  -0.00004  -0.00001  -0.98490
   D35       -3.13190   0.00000  -0.00006  -0.00006  -0.00012  -3.13202
   D36       -1.02120   0.00002  -0.00018  -0.00005  -0.00022  -1.02142
   D37       -3.09706  -0.00001   0.00002  -0.00002   0.00000  -3.09706
   D38        1.03911   0.00000  -0.00007  -0.00004  -0.00011   1.03900
   D39        3.06354  -0.00001  -0.00507   0.00005  -0.00502   3.05852
   D40       -0.05091  -0.00001  -0.00495   0.00007  -0.00487  -0.05579
   D41       -3.06151   0.00000  -0.00065   0.00045  -0.00020  -3.06171
   D42       -1.83890   0.00001   0.00201   0.00018   0.00219  -1.83671
   D43        0.27931   0.00002   0.00183   0.00020   0.00203   0.28134
   D44        2.36686   0.00001   0.00197   0.00019   0.00216   2.36901
   D45        1.27790   0.00000   0.00190   0.00016   0.00205   1.27995
   D46       -2.88707   0.00001   0.00172   0.00017   0.00190  -2.88518
   D47       -0.79953   0.00001   0.00186   0.00017   0.00202  -0.79750
   D48        0.01403  -0.00001  -0.00035  -0.00001  -0.00036   0.01367
   D49       -3.10242  -0.00001  -0.00024   0.00002  -0.00022  -3.10264
   D50       -1.39796   0.00000   0.00365   0.00144   0.00509  -1.39288
   D51        2.79639   0.00002   0.00370   0.00144   0.00513   2.80153
   D52        0.59604  -0.00002   0.00361   0.00134   0.00494   0.60098
   D53       -1.31057   0.00000   0.00174   0.00071   0.00246  -1.30812
   D54        2.88378   0.00002   0.00179   0.00071   0.00250   2.88629
   D55        0.68343  -0.00002   0.00170   0.00061   0.00231   0.68574
   D56        2.15419   0.00000  -0.00321  -0.00106  -0.00427   2.14992
   D57       -2.53639   0.00000  -0.00094  -0.00049  -0.00143  -2.53782
   D58        1.64693   0.00000  -0.00065  -0.00047  -0.00112   1.64581
   D59       -0.40511   0.00000  -0.00086  -0.00047  -0.00133  -0.40644
   D60       -0.49428   0.00000  -0.00100  -0.00050  -0.00150  -0.49577
   D61       -2.59414   0.00000  -0.00071  -0.00047  -0.00119  -2.59533
   D62        1.63701   0.00000  -0.00092  -0.00048  -0.00140   1.63561
   D63        1.66547  -0.00001  -0.00085  -0.00035  -0.00119   1.66428
   D64       -0.43439  -0.00001  -0.00056  -0.00032  -0.00088  -0.43527
   D65       -2.48643  -0.00001  -0.00077  -0.00032  -0.00109  -2.48752
   D66        1.04787  -0.00001  -0.00078  -0.00030  -0.00108   1.04679
   D67       -0.93745   0.00000  -0.00074  -0.00022  -0.00096  -0.93841
   D68       -3.11748  -0.00001  -0.00087  -0.00040  -0.00127  -3.11875
   D69        2.49966   0.00000   0.00067   0.00022   0.00090   2.50056
   D70        2.30129   0.00000   0.00000   0.00019   0.00019   2.30147
         Item               Value     Threshold  Converged?
 Maximum Force            0.000051     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.012464     0.001800     NO 
 RMS     Displacement     0.002633     0.001200     NO 
 Predicted change in Energy=-1.758314D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jun  2 02:46:07 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.892961    0.178527    1.293156
      2          6           0       -2.575742    0.484869   -0.020466
      3          6           0       -3.580298    1.623370    0.062449
      4          1           0       -4.043835    1.762921   -0.907181
      5          1           0       -3.095697    2.550201    0.351520
      6          1           0       -4.354324    1.396308    0.783953
      7          7           0       -1.538165    0.701727   -1.041641
      8          1           0       -3.095724   -0.435765   -0.274182
      9          1           0       -1.303169    1.691128   -1.096534
     10          1           0       -1.910644    0.445951   -1.942920
     11          8           0       -2.683998    0.243803    2.331069
     12          1           0       -2.209685   -0.013280    3.125488
     13          8           0       -0.730687   -0.142359    1.369490
     14          1           0        3.060928   -1.526921    2.214257
     15          6           0        2.748263   -0.522060    1.956260
     16          8           0        1.376868    1.339272   -0.428573
     17          1           0        2.290349   -1.554965   -1.124626
     18          1           0        1.735663   -0.366697    2.311804
     19          1           0        3.409306    0.179572    2.449008
     20          6           0        2.450426    1.062195    0.071601
     21          1           0        1.724327   -2.092890    0.289264
     22          7           0        1.892658   -1.247092   -0.249509
     23          6           0        2.824808   -0.348218    0.441775
     24          1           0        3.067319    2.834423    0.140628
     25          8           0        3.356696    1.945381    0.359788
     26          1           0        3.843352   -0.517962    0.111512
     27          8           0       -0.466069    3.404125   -1.327252
     28          8           0        0.791199   -3.717868    0.851912
     29         29           0        0.125518   -0.379942   -0.697052
     30         17           0       -0.764219   -2.293090   -1.651191
     31          1           0        0.386625    3.143553   -0.983934
     32          1           0       -0.682567    4.231744   -0.908072
     33          1           0        0.159081   -3.692611    0.132087
     34          1           0        1.127498   -4.608700    0.881236
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511833   0.000000
     3  C    2.539550   1.520589   0.000000
     4  H    3.460932   2.138920   1.083755   0.000000
     5  H    2.821009   2.162018   1.085088   1.761564   0.000000
     6  H    2.792953   2.154337   1.082239   1.758051   1.761423
     7  N    2.418863   1.471866   2.497748   2.724444   2.789921
     8  H    2.068947   1.087346   2.142001   2.476655   3.050819
     9  H    2.889020   2.057285   2.556002   2.748138   2.459273
    10  H    3.247156   2.034625   2.862790   2.712503   3.331167
    11  O    1.306623   2.366337   2.802355   3.826636   3.067178
    12  H    1.869370   3.206116   3.733551   4.772988   3.879607
    13  O    1.208171   2.393663   3.598115   4.448626   3.725509
    14  H    5.319586   6.388531   7.659013   8.428766   7.615559
    15  C    4.740411   5.767702   6.945507   7.717061   6.794545
    16  O    3.873431   4.064441   4.989520   5.458257   4.698801
    17  H    5.133299   5.390634   6.780520   7.153848   6.931154
    18  H    3.808127   4.975225   6.105686   6.949802   5.974366
    19  H    5.426789   6.481690   7.525608   8.325883   7.234252
    20  C    4.597616   5.060053   6.056783   6.604881   5.749086
    21  H    4.387700   5.023084   6.480824   7.040629   6.692892
    22  N    4.329332   4.797785   6.187900   6.688397   6.297964
    23  C    4.822826   5.483943   6.712408   7.311282   6.592523
    24  H    5.743387   6.114776   6.757483   7.267361   6.173170
    25  O    5.617103   6.121397   6.950825   7.510417   6.480682
    26  H    5.898023   6.498296   7.726467   8.273324   7.590891
    27  O    4.393978   3.831509   3.847178   3.958589   3.234564
    28  O    4.751979   5.455303   6.947090   7.517381   7.392364
    29  Cu   2.889131   2.915900   4.280557   4.692497   4.479003
    30  Cl   4.006511   3.695664   5.119133   5.268839   5.736210
    31  H    4.378703   4.095423   4.375197   4.641230   3.776515
    32  H    4.768545   4.290806   4.017756   4.170517   3.199586
    33  H    4.532622   4.995385   6.499804   6.964726   7.043751
    34  H    5.675420   6.361722   7.853181   8.398731   8.328616
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.427242   0.000000
     8  H    2.461750   2.075782   0.000000
     9  H    3.596206   1.018406   2.900549   0.000000
    10  H    3.782934   1.008199   2.228570   1.623534   0.000000
    11  O    2.551827   3.591351   2.723723   3.968614   4.348095
    12  H    3.474075   4.281021   3.538547   4.642439   5.097949
    13  O    3.980087   2.679190   2.895021   3.125809   3.565175
    14  H    8.097963   6.059654   6.729585   6.353150   6.774280
    15  C    7.449912   5.372014   6.255758   5.534605   6.151916
    16  O    5.858331   3.046266   4.814424   2.784344   3.728138
    17  H    7.516939   4.444892   5.566475   4.842652   4.724576
    18  H    6.521538   4.806774   5.480364   5.008583   5.662034
    19  H    8.032858   6.077397   7.078829   6.087946   6.903757
    20  C    6.850087   4.156693   5.755278   3.981151   4.843241
    21  H    7.026323   4.497227   5.128004   5.040333   4.964008
    22  N    6.861515   4.024415   5.053990   4.423109   4.494345
    23  C    7.395971   4.726356   5.964306   4.854433   5.361155
    24  H    7.587017   5.211203   6.989227   4.683894   5.901364
    25  O    7.742171   5.241215   6.906916   4.888748   5.941012
    26  H    8.445028   5.637210   6.950273   5.729410   6.185329
    27  O    4.858708   2.921287   4.771666   1.920502   3.349125
    28  O    7.255055   5.342687   5.210418   6.118828   5.696353
    29  Cu   5.041570   2.014098   3.249359   2.547560   2.525914
    30  Cl   5.694773   3.152693   3.283554   4.058584   2.983579
    31  H    5.353026   3.109769   5.044008   2.231059   3.670716
    32  H    4.938060   3.634681   5.292521   2.622097   4.112337
    33  H    6.833217   4.854739   4.622321   5.712471   5.071204
    34  H    8.131418   6.245306   6.048470   7.036160   6.538781
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960295   0.000000
    13  O    2.211149   2.299483   0.000000
    14  H    6.012761   5.558850   4.123953   0.000000
    15  C    5.498772   5.119297   3.548460   1.083544   0.000000
    16  O    5.030538   5.227247   3.141664   4.246842   3.321552
    17  H    6.318349   6.378916   4.164461   3.426765   3.281530
    18  H    4.461669   4.043854   2.649748   1.764075   1.084393
    19  H    6.094784   5.662851   4.290518   1.757439   1.082620
    20  C    5.668974   5.674460   3.640734   3.415730   2.480022
    21  H    5.390959   5.276873   3.316407   2.410896   2.508950
    22  N    5.461495   5.453633   3.274680   2.741040   2.474499
    23  C    5.853791   5.714946   3.680296   2.141678   1.526350
    24  H    6.677350   6.698177   4.979577   4.829214   3.829399
    25  O    6.578093   6.516904   4.699453   3.947584   3.001196
    26  H    6.936356   6.780709   4.758721   2.460024   2.145304
    27  O    5.318849   5.877563   4.463182   7.021197   6.043865
    28  O    5.473549   5.281895   3.920241   3.436262   3.906772
    29  Cu   4.177555   4.494377   2.249474   4.290444   3.733504
    30  Cl   5.097036   5.486671   3.708272   5.491853   5.337394
    31  H    5.369034   5.796014   4.193354   6.260484   5.259163
    32  H    5.513749   6.051604   4.931772   7.544860   6.524848
    33  H    5.330476   5.301790   3.863566   4.176884   4.481503
    34  H    6.338479   6.106664   4.862042   3.874591   4.525835
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.113767   0.000000
    18  H    3.247881   3.678139   0.000000
    19  H    3.708933   4.126929   1.765875   0.000000
    20  C    1.216335   2.882032   2.751568   2.711188   0.000000
    21  H    3.523600   1.615188   2.659048   3.559176   3.244867
    22  N    2.643365   1.009344   2.712944   3.408458   2.397294
    23  C    2.387814   2.048291   2.164159   2.156197   1.505475
    24  H    2.327465   4.633712   4.090781   3.534659   1.877796
    25  O    2.215535   3.948797   3.432757   2.736000   1.297842
    26  H    3.134414   2.239471   3.050659   2.477668   2.106830
    27  O    2.909924   5.677277   5.684140   6.298922   3.993415
    28  O    5.249506   3.291246   3.775399   4.959358   5.119660
    29  Cu   2.143281   2.499999   3.412617   4.581922   2.841791
    30  Cl   4.390114   3.186296   5.066135   6.351692   4.955793
    31  H    2.131769   5.071493   5.000365   5.450402   3.115362
    32  H    3.582958   6.509311   6.112372   6.665846   4.563052
    33  H    5.207417   3.269735   4.277672   5.561105   5.278456
    34  H    6.095585   3.834189   4.517851   5.531013   5.879175
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.016852   0.000000
    23  C    2.068380   1.467907   0.000000
    24  H    5.109221   4.265068   3.206043   0.000000
    25  O    4.356287   3.564622   2.355892   0.960295   0.000000
    26  H    2.646179   2.113569   1.084122   3.441158   2.523200
    27  O    6.134177   5.325311   5.295224   3.868341   4.425784
    28  O    1.956490   2.920800   3.957058   6.972744   6.236693
    29  Cu   2.542283   2.018669   2.929863   4.437121   4.118804
    30  Cl   3.162010   3.180852   4.587389   6.647006   6.244246
    31  H    5.552551   4.699498   4.491086   2.923410   3.473115
    32  H    6.872245   6.089591   5.924510   4.136898   4.811503
    33  H    2.243615   3.021832   4.288003   7.145635   6.485642
    34  H    2.652533   3.628286   4.607134   7.727321   6.942421
                   26         27         28         29         30
    26  H    0.000000
    27  O    6.001993   0.000000
    28  O    4.483662   7.553294   0.000000
    29  Cu   3.807245   3.881531   3.739542   0.000000
    30  Cl   5.242891   5.714200   3.273353   2.315631   0.000000
    31  H    5.153219   0.955432   7.114289   3.544784   5.597032
    32  H    6.639518   0.952647   8.274409   4.686702   6.567522
    33  H    4.863402   7.272148   0.958311   3.415022   2.447697
    34  H    4.970158   8.462992   0.952648   4.623565   3.918396
                   31         32         33         34
    31  H    0.000000
    32  H    1.527444   0.000000
    33  H    6.930399   8.036523   0.000000
    34  H    8.007820   9.199533   1.529142   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.87D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.823273    0.343099   -1.442476
      2          6           0       -2.654170    0.247616   -0.183058
      3          6           0       -3.942219   -0.541466   -0.357612
      4          1           0       -4.491405   -0.541260    0.576690
      5          1           0       -3.734638   -1.569117   -0.637362
      6          1           0       -4.563368   -0.092153   -1.121506
      7          7           0       -1.799347   -0.271324    0.896928
      8          1           0       -2.894881    1.279985    0.059004
      9          1           0       -1.871602   -1.286125    0.942839
     10          1           0       -2.140253    0.079705    1.778420
     11          8           0       -2.525418    0.519561   -2.530188
     12          1           0       -1.943196    0.627690   -3.286159
     13          8           0       -0.615712    0.305229   -1.436450
     14          1           0        3.464171    0.506690   -2.002980
     15          6           0        2.851617   -0.361317   -1.789885
     16          8           0        0.831777   -1.742040    0.456569
     17          1           0        2.510078    0.748300    1.279404
     18          1           0        1.865104   -0.207983   -2.213194
     19          1           0        3.307801   -1.225382   -2.256096
     20          6           0        1.970811   -1.793708    0.033010
     21          1           0        2.226315    1.435649   -0.154423
     22          7           0        2.099920    0.575778    0.373434
     23          6           0        2.769703   -0.556232   -0.278250
     24          1           0        2.039552   -3.668856   -0.039164
     25          8           0        2.593031   -2.904712   -0.217801
     26          1           0        3.767858   -0.697491    0.120565
     27          8           0       -1.596003   -3.171228    1.185241
     28          8           0        1.855876    3.266524   -0.736252
     29         29           0        0.129181    0.269789    0.685816
     30         17           0       -0.218368    2.356800    1.626957
     31          1           0       -0.683020   -3.173811    0.903628
     32          1           0       -2.018271   -3.895709    0.733187
     33          1           0        1.196900    3.426892   -0.059205
     34          1           0        2.441625    4.017687   -0.722451
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4018061      0.3299286      0.2555490
 Leave Link  202 at Wed Jun  2 02:46:07 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1954.4434577229 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2605
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     168
 GePol: Fraction of low-weight points (<1% of avg)   =       6.45%
 GePol: Cavity surface area                          =    342.568 Ang**2
 GePol: Cavity volume                                =    359.914 Ang**3
 Leave Link  301 at Wed Jun  2 02:46:07 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.05D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   532   533   533   533   533 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed Jun  2 02:46:08 2021, MaxMem=  4294967296 cpu:        24.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jun  2 02:46:09 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5485.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000038   -0.000204   -0.000653 Ang=  -0.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Wed Jun  2 02:46:10 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20358075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.88D-15 for   2600.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.98D-15 for   1746    471.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2600.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.04D-11 for   2602   2147.
 E= -2900.78495977858    
 DIIS: error= 5.99D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.78495977858     IErMin= 1 ErrMin= 5.99D-05
 ErrMax= 5.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-05 BMatP= 3.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=3.99D-05 MaxDP=5.91D-03              OVMax= 6.82D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.91D-05    CP:  1.00D+00
 E= -2900.78497363362     Delta-E=       -0.000013855045 Rises=F Damp=F
 DIIS: error= 1.46D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.78497363362     IErMin= 2 ErrMin= 1.46D-05
 ErrMax= 1.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 3.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.933D-01 0.109D+01
 Coeff:     -0.933D-01 0.109D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.79D-06 MaxDP=2.04D-03 DE=-1.39D-05 OVMax= 1.82D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.38D-06    CP:  1.00D+00  1.15D+00
 E= -2900.78497406409     Delta-E=       -0.000000430462 Rises=F Damp=F
 DIIS: error= 1.62D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.78497406409     IErMin= 2 ErrMin= 1.46D-05
 ErrMax= 1.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.711D-01 0.558D+00 0.513D+00
 Coeff:     -0.711D-01 0.558D+00 0.513D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.60D-06 MaxDP=8.88D-04 DE=-4.30D-07 OVMax= 1.08D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.20D-06    CP:  1.00D+00  1.12D+00  6.08D-01
 E= -2900.78497425044     Delta-E=       -0.000000186350 Rises=F Damp=F
 DIIS: error= 4.12D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.78497425044     IErMin= 4 ErrMin= 4.12D-06
 ErrMax= 4.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-08 BMatP= 1.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-01 0.295D-01 0.168D+00 0.812D+00
 Coeff:     -0.101D-01 0.295D-01 0.168D+00 0.812D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.68D-07 MaxDP=1.52D-04 DE=-1.86D-07 OVMax= 3.52D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.32D-07    CP:  1.00D+00  1.12D+00  6.57D-01  1.04D+00
 E= -2900.78497426359     Delta-E=       -0.000000013153 Rises=F Damp=F
 DIIS: error= 3.24D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.78497426359     IErMin= 5 ErrMin= 3.24D-06
 ErrMax= 3.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 5.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-02-0.533D-01 0.322D-01 0.453D+00 0.565D+00
 Coeff:      0.304D-02-0.533D-01 0.322D-01 0.453D+00 0.565D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=4.31D-05 DE=-1.32D-08 OVMax= 2.27D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.19D-07    CP:  1.00D+00  1.12D+00  6.70D-01  1.06D+00  8.90D-01
 E= -2900.78497426774     Delta-E=       -0.000000004154 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.78497426774     IErMin= 6 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 2.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-02-0.259D-01-0.699D-02 0.857D-01 0.242D+00 0.703D+00
 Coeff:      0.240D-02-0.259D-01-0.699D-02 0.857D-01 0.242D+00 0.703D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=2.64D-05 DE=-4.15D-09 OVMax= 2.52D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  1.00D+00  1.12D+00  6.64D-01  1.08D+00  8.98D-01
                    CP:  1.17D+00
 E= -2900.78497426944     Delta-E=       -0.000000001698 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.78497426944     IErMin= 7 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 2.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-03 0.530D-02-0.142D-01-0.113D+00-0.771D-01 0.356D+00
 Coeff-Com:  0.842D+00
 Coeff:      0.163D-03 0.530D-02-0.142D-01-0.113D+00-0.771D-01 0.356D+00
 Coeff:      0.842D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.66D-05 DE=-1.70D-09 OVMax= 3.29D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.78D-08    CP:  1.00D+00  1.12D+00  6.65D-01  1.10D+00  9.77D-01
                    CP:  1.33D+00  1.33D+00
 E= -2900.78497427110     Delta-E=       -0.000000001658 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.78497427110     IErMin= 8 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-10 BMatP= 1.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-02 0.131D-01-0.100D-03-0.605D-01-0.123D+00-0.222D+00
 Coeff-Com:  0.149D+00 0.124D+01
 Coeff:     -0.103D-02 0.131D-01-0.100D-03-0.605D-01-0.123D+00-0.222D+00
 Coeff:      0.149D+00 0.124D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=8.92D-06 DE=-1.66D-09 OVMax= 4.58D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.29D-08    CP:  1.00D+00  1.12D+00  6.69D-01  1.09D+00  1.02D+00
                    CP:  1.58D+00  1.70D+00  1.92D+00
 E= -2900.78497427297     Delta-E=       -0.000000001875 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.78497427297     IErMin= 9 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 7.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-03-0.283D-02 0.142D-01 0.104D+00 0.594D-01-0.424D+00
 Coeff-Com: -0.845D+00 0.242D+00 0.185D+01
 Coeff:     -0.366D-03-0.283D-02 0.142D-01 0.104D+00 0.594D-01-0.424D+00
 Coeff:     -0.845D+00 0.242D+00 0.185D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=1.69D-05 DE=-1.88D-09 OVMax= 8.63D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.88D-08    CP:  1.00D+00  1.12D+00  6.67D-01  1.10D+00  1.08D+00
                    CP:  1.88D+00  2.51D+00  3.00D+00  2.60D+00
 E= -2900.78497427548     Delta-E=       -0.000000002503 Rises=F Damp=F
 DIIS: error= 7.36D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.78497427548     IErMin=10 ErrMin= 7.36D-07
 ErrMax= 7.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 5.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.847D-03-0.137D-01 0.410D-02 0.873D-01 0.134D+00 0.634D-01
 Coeff-Com: -0.395D+00-0.101D+01 0.572D+00 0.156D+01
 Coeff:      0.847D-03-0.137D-01 0.410D-02 0.873D-01 0.134D+00 0.634D-01
 Coeff:     -0.395D+00-0.101D+01 0.572D+00 0.156D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.30D-07 MaxDP=1.82D-05 DE=-2.50D-09 OVMax= 9.29D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  1.00D+00  1.12D+00  6.71D-01  1.11D+00  1.13D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00  3.00D+00  2.71D+00
 E= -2900.78497427658     Delta-E=       -0.000000001100 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.78497427658     IErMin=11 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 1.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-03-0.301D-02-0.802D-03 0.822D-02 0.223D-01 0.723D-01
 Coeff-Com:  0.679D-02-0.260D+00-0.105D+00 0.360D+00 0.899D+00
 Coeff:      0.254D-03-0.301D-02-0.802D-03 0.822D-02 0.223D-01 0.723D-01
 Coeff:      0.679D-02-0.260D+00-0.105D+00 0.360D+00 0.899D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.93D-08 MaxDP=2.80D-06 DE=-1.10D-09 OVMax= 1.42D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  1.12D+00  6.71D-01  1.11D+00  1.15D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  1.16D+00
 E= -2900.78497427663     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 5.91D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.78497427663     IErMin=12 ErrMin= 5.91D-08
 ErrMax= 5.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-12 BMatP= 1.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-04 0.844D-03-0.959D-03-0.996D-02-0.111D-01 0.210D-01
 Coeff-Com:  0.633D-01 0.454D-01-0.133D+00-0.902D-01 0.400D+00 0.714D+00
 Coeff:     -0.208D-04 0.844D-03-0.959D-03-0.996D-02-0.111D-01 0.210D-01
 Coeff:      0.633D-01 0.454D-01-0.133D+00-0.902D-01 0.400D+00 0.714D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=2.04D-06 DE=-5.55D-11 OVMax= 2.71D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.93D-09    CP:  1.00D+00  1.12D+00  6.70D-01  1.11D+00  1.15D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.20D+00  1.18D+00
 E= -2900.78497427653     Delta-E=        0.000000000100 Rises=F Damp=F
 DIIS: error= 5.35D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2900.78497427663     IErMin=13 ErrMin= 5.35D-08
 ErrMax= 5.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 5.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.439D-04 0.717D-03-0.188D-03-0.441D-02-0.640D-02-0.425D-02
 Coeff-Com:  0.188D-01 0.503D-01-0.245D-01-0.795D-01-0.343D-02 0.220D+00
 Coeff-Com:  0.833D+00
 Coeff:     -0.439D-04 0.717D-03-0.188D-03-0.441D-02-0.640D-02-0.425D-02
 Coeff:      0.188D-01 0.503D-01-0.245D-01-0.795D-01-0.343D-02 0.220D+00
 Coeff:      0.833D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.87D-09 MaxDP=4.12D-07 DE= 1.00D-10 OVMax= 6.19D-07

 Error on total polarization charges =  0.01378
 SCF Done:  E(UBHandHLYP) =  -2900.78497428     A.U. after   13 cycles
            NFock= 13  Conv=0.39D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896625188171D+03 PE=-1.078304598211D+04 EE= 3.031192361937D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Wed Jun  2 02:50:38 2021, MaxMem=  4294967296 cpu:      4252.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.87178224D+02


 **** Warning!!: The largest beta MO coefficient is  0.86497553D+02

 Leave Link  801 at Wed Jun  2 02:50:39 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed Jun  2 02:50:40 2021, MaxMem=  4294967296 cpu:        19.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jun  2 02:50:40 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     245
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jun  2 02:59:57 2021, MaxMem=  4294967296 cpu:      8886.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.28D+02 2.60D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.36D+01 4.20D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.85D-01 1.31D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 3.37D-03 5.45D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.84D-05 7.33D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 3.24D-07 5.08D-05.
     96 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.57D-09 2.70D-06.
     42 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.37D-11 3.06D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.05D-13 2.38D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.58D-15 3.68D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 3.19D-16 1.30D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   758 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jun  2 03:48:15 2021, MaxMem=  4294967296 cpu:     46312.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     245
 Leave Link  701 at Wed Jun  2 03:48:30 2021, MaxMem=  4294967296 cpu:       239.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jun  2 03:48:30 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jun  2 03:55:29 2021, MaxMem=  4294967296 cpu:      6697.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.06973593D+00-3.07815260D+00-1.38639566D+00
 Polarizability= 1.91371268D+02-2.03435001D+00 1.75295389D+02
                -5.95641049D+00 4.32637581D+00 1.63556924D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002056   -0.000002727   -0.000003109
      2        6           0.000000346   -0.000001351   -0.000004165
      3        6          -0.000000319   -0.000001184   -0.000004921
      4        1           0.000002077    0.000000329   -0.000005811
      5        1          -0.000001853   -0.000001905   -0.000002717
      6        1          -0.000001663   -0.000003069   -0.000007004
      7        7           0.000003402    0.000002270   -0.000003056
      8        1           0.000001701   -0.000000209   -0.000007892
      9        1           0.000002965    0.000002618    0.000000153
     10        1           0.000004344    0.000003279   -0.000004235
     11        8          -0.000004715   -0.000005780   -0.000006098
     12        1          -0.000005870   -0.000005996   -0.000005301
     13        8          -0.000002465   -0.000003894   -0.000001628
     14        1          -0.000003885   -0.000002236    0.000003127
     15        6          -0.000003243   -0.000001897    0.000003943
     16        8          -0.000000663    0.000001987    0.000004954
     17        1           0.000004105    0.000004433    0.000000779
     18        1          -0.000004197   -0.000003316    0.000002348
     19        1          -0.000004835   -0.000002679    0.000007321
     20        6          -0.000000625    0.000002355    0.000007837
     21        1           0.000001817    0.000001129   -0.000001237
     22        7           0.000001875    0.000002319    0.000002698
     23        6          -0.000000193   -0.000000159    0.000004067
     24        1          -0.000000024    0.000001042    0.000012796
     25        8          -0.000001087    0.000001064    0.000010844
     26        1           0.000000721    0.000001855    0.000006793
     27        8           0.000001488    0.000002548    0.000004922
     28        8          -0.000000867    0.000000250   -0.000007267
     29       29           0.000001819    0.000002632   -0.000001108
     30       17           0.000005495    0.000003367   -0.000006310
     31        1           0.000001756    0.000001870    0.000006262
     32        1           0.000000713    0.000001991    0.000006656
     33        1           0.000003381   -0.000000410   -0.000006181
     34        1           0.000000556   -0.000000525   -0.000007459
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012796 RMS     0.000003979
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jun  2 03:55:29 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000004148 RMS     0.000000847
 Search for a local minimum.
 Step number  16 out of a maximum of  169
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .84707D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.01D-07 DEPred=-1.76D-07 R= 2.85D+00
 Trust test= 2.85D+00 RLast= 1.54D-02 DXMaxT set to 1.01D+00
 ITU=  0  0  1  1  0  1  1  0 -1  0 -1  0  1  1  1  0
     Eigenvalues ---    0.00037   0.00102   0.00158   0.00181   0.00202
     Eigenvalues ---    0.00252   0.00267   0.00289   0.00328   0.00346
     Eigenvalues ---    0.00558   0.00615   0.00734   0.00938   0.01248
     Eigenvalues ---    0.01654   0.01890   0.01921   0.02002   0.02748
     Eigenvalues ---    0.02932   0.03300   0.03446   0.03649   0.03903
     Eigenvalues ---    0.04381   0.04538   0.04641   0.04723   0.04789
     Eigenvalues ---    0.04855   0.04874   0.05127   0.05319   0.05717
     Eigenvalues ---    0.05799   0.06081   0.07103   0.07893   0.08310
     Eigenvalues ---    0.08875   0.09563   0.10449   0.10739   0.11877
     Eigenvalues ---    0.12120   0.13202   0.13211   0.13445   0.14071
     Eigenvalues ---    0.14929   0.15130   0.15690   0.15951   0.16215
     Eigenvalues ---    0.16581   0.18138   0.19216   0.20294   0.20521
     Eigenvalues ---    0.21208   0.24885   0.25385   0.26040   0.26377
     Eigenvalues ---    0.27154   0.30473   0.31205   0.33896   0.35554
     Eigenvalues ---    0.35636   0.35806   0.35860   0.36045   0.36105
     Eigenvalues ---    0.36694   0.36737   0.37733   0.39200   0.41494
     Eigenvalues ---    0.43210   0.45553   0.47155   0.47501   0.49196
     Eigenvalues ---    0.51569   0.52655   0.55099   0.55511   0.56952
     Eigenvalues ---    0.57846   0.57959   0.78476   0.86370   0.88922
     Eigenvalues ---    2.63093
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-2.34333457D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.27D-05 SmlDif=  1.00D-05
 RMS Error=  0.3979327388D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.06174   -0.07463   -0.01039    0.02365   -0.00037
 Iteration  1 RMS(Cart)=  0.00020726 RMS(Int)=  0.00000009
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000009
 ITry= 1 IFail=0 DXMaxC= 9.16D-04 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85695   0.00000   0.00000   0.00000   0.00000   2.85695
    R2        2.46916   0.00000   0.00000   0.00000   0.00000   2.46916
    R3        2.28311   0.00000   0.00000   0.00000   0.00000   2.28311
    R4        2.87350   0.00000   0.00000   0.00000  -0.00001   2.87349
    R5        2.78142   0.00000   0.00000   0.00000   0.00000   2.78143
    R6        2.05479   0.00000   0.00000   0.00000   0.00000   2.05479
    R7        2.04800   0.00000   0.00000   0.00000   0.00000   2.04800
    R8        2.05052   0.00000   0.00000   0.00000   0.00000   2.05052
    R9        2.04514   0.00000   0.00000   0.00000   0.00000   2.04514
   R10        1.92451   0.00000   0.00000   0.00000   0.00000   1.92451
   R11        1.90522   0.00000   0.00000   0.00000   0.00000   1.90522
   R12        3.80609   0.00000   0.00000  -0.00001  -0.00001   3.80608
   R13        1.81469   0.00000   0.00000   0.00000   0.00000   1.81469
   R14        2.04760   0.00000   0.00000   0.00000   0.00000   2.04760
   R15        2.04921   0.00000   0.00000   0.00000   0.00000   2.04921
   R16        2.04585   0.00000   0.00000   0.00000   0.00000   2.04585
   R17        2.88438   0.00000   0.00000   0.00000   0.00000   2.88438
   R18        2.29854   0.00000   0.00000   0.00000   0.00000   2.29854
   R19        4.02846   0.00000  -0.00009  -0.00020  -0.00029   4.02817
   R20        1.90738   0.00000   0.00000   0.00000   0.00000   1.90738
   R21        2.84494   0.00000   0.00000   0.00000   0.00000   2.84494
   R22        2.45257   0.00000   0.00000   0.00000   0.00000   2.45257
   R23        1.92157   0.00000   0.00000   0.00000   0.00000   1.92157
   R24        3.69723   0.00000  -0.00001  -0.00005  -0.00006   3.69717
   R25        4.23982   0.00000   0.00002  -0.00004  -0.00002   4.23980
   R26        2.77394   0.00000   0.00000  -0.00001  -0.00001   2.77394
   R27        3.81473   0.00000  -0.00001   0.00000   0.00000   3.81473
   R28        2.04869   0.00000   0.00000   0.00000   0.00000   2.04869
   R29        1.81469   0.00000   0.00000   0.00000   0.00000   1.81469
   R30        1.80551   0.00000   0.00000   0.00000   0.00000   1.80551
   R31        1.80024   0.00000   0.00000   0.00000   0.00000   1.80024
   R32        1.81095   0.00000   0.00000   0.00000   0.00000   1.81094
   R33        1.80024   0.00000   0.00000   0.00000   0.00000   1.80024
   R34        4.37591   0.00000  -0.00001   0.00000  -0.00001   4.37590
    A1        1.98960   0.00000   0.00000   0.00000   0.00001   1.98960
    A2        2.14502   0.00000   0.00000  -0.00001  -0.00001   2.14501
    A3        2.14777   0.00000   0.00000   0.00000   0.00000   2.14777
    A4        1.98525   0.00000   0.00001   0.00002   0.00003   1.98529
    A5        1.89054   0.00000   0.00000   0.00000   0.00000   1.89054
    A6        1.82054   0.00000  -0.00001  -0.00001  -0.00002   1.82052
    A7        1.97494   0.00000   0.00000   0.00000   0.00000   1.97494
    A8        1.90787   0.00000   0.00000   0.00000  -0.00001   1.90787
    A9        1.87546   0.00000  -0.00001  -0.00001  -0.00001   1.87544
   A10        1.90730   0.00000   0.00000   0.00000  -0.00001   1.90729
   A11        1.93800   0.00000   0.00000   0.00000   0.00001   1.93801
   A12        1.93024   0.00000   0.00000   0.00000   0.00000   1.93025
   A13        1.89587   0.00000   0.00000   0.00000   0.00000   1.89587
   A14        1.89398   0.00000   0.00000   0.00000   0.00000   1.89398
   A15        1.89760   0.00000   0.00000   0.00000   0.00000   1.89760
   A16        1.92112   0.00000   0.00001   0.00000   0.00001   1.92113
   A17        1.89906   0.00000   0.00000   0.00000   0.00000   1.89906
   A18        1.96543   0.00000   0.00000  -0.00001  -0.00001   1.96542
   A19        1.85828   0.00000   0.00000   0.00000   0.00000   1.85828
   A20        1.91811   0.00000  -0.00001   0.00001   0.00001   1.91812
   A21        1.89850   0.00000   0.00000  -0.00001  -0.00001   1.89849
   A22        1.92275   0.00000   0.00000   0.00000   0.00000   1.92275
   A23        1.90102   0.00000   0.00000   0.00000   0.00000   1.90102
   A24        1.89279   0.00000   0.00000   0.00000   0.00000   1.89280
   A25        1.90435   0.00000   0.00000   0.00000   0.00000   1.90436
   A26        1.90508   0.00000   0.00000   0.00000   0.00000   1.90508
   A27        1.93460   0.00000   0.00000   0.00000   0.00000   1.93460
   A28        1.92535   0.00000   0.00000   0.00000   0.00000   1.92535
   A29        2.36018   0.00000   0.00002   0.00004   0.00006   2.36025
   A30        2.13414   0.00000   0.00000  -0.00001   0.00000   2.13414
   A31        2.15630   0.00000   0.00000   0.00001   0.00001   2.15630
   A32        1.99247   0.00000   0.00000   0.00000   0.00000   1.99246
   A33        2.74445   0.00000  -0.00001   0.00007   0.00006   2.74450
   A34        2.30695   0.00000   0.00000   0.00007   0.00007   2.30702
   A35        1.84512   0.00000   0.00001   0.00001   0.00001   1.84513
   A36        1.92291   0.00000   0.00000   0.00000   0.00000   1.92291
   A37        1.85847   0.00000   0.00001  -0.00001   0.00000   1.85847
   A38        1.94437   0.00000   0.00000  -0.00001  -0.00001   1.94436
   A39        1.90695   0.00000  -0.00002   0.00001   0.00000   1.90695
   A40        1.97932   0.00000   0.00000   0.00000   0.00000   1.97932
   A41        1.91580   0.00000   0.00001  -0.00002   0.00000   1.91580
   A42        1.94516   0.00000   0.00000   0.00000   0.00000   1.94516
   A43        1.90874   0.00000   0.00000   0.00001   0.00000   1.90875
   A44        1.87546   0.00000   0.00000   0.00000   0.00000   1.87546
   A45        1.88117   0.00000  -0.00001   0.00001   0.00000   1.88117
   A46        1.93614   0.00000  -0.00001   0.00001   0.00000   1.93614
   A47        1.94863   0.00000   0.00000   0.00001   0.00001   1.94864
   A48        1.85630   0.00000   0.00000   0.00000   0.00000   1.85630
   A49        2.23591   0.00000  -0.00001   0.00003   0.00002   2.23593
   A50        1.85524   0.00000   0.00000   0.00000   0.00000   1.85523
   A51        1.62665   0.00000   0.00000  -0.00001  -0.00001   1.62664
   A52        1.64366   0.00000   0.00001  -0.00001   0.00000   1.64367
   A53        2.40239   0.00000   0.00003   0.00010   0.00014   2.40253
   A54        3.27032   0.00000   0.00001  -0.00002  -0.00001   3.27031
   A55        3.13914   0.00000   0.00002  -0.00005  -0.00002   3.13912
    D1        0.69095   0.00000  -0.00007  -0.00014  -0.00021   0.69074
    D2        2.90300   0.00000  -0.00005  -0.00013  -0.00018   2.90282
    D3       -1.38633   0.00000  -0.00006  -0.00014  -0.00021  -1.38654
    D4       -2.49246   0.00000  -0.00007  -0.00015  -0.00023  -2.49269
    D5       -0.28041   0.00000  -0.00006  -0.00014  -0.00020  -0.28061
    D6        1.71345   0.00000  -0.00007  -0.00016  -0.00023   1.71322
    D7        3.07963   0.00000   0.00000   0.00001   0.00001   3.07964
    D8       -0.02008   0.00000   0.00001   0.00002   0.00003  -0.02004
    D9       -3.11482   0.00000   0.00002   0.00004   0.00006  -3.11476
   D10        1.07734   0.00000   0.00002   0.00004   0.00006   1.07740
   D11       -1.03093   0.00000   0.00002   0.00004   0.00006  -1.03088
   D12        1.00121   0.00000   0.00001   0.00002   0.00003   1.00124
   D13       -1.08982   0.00000   0.00001   0.00002   0.00003  -1.08979
   D14        3.08509   0.00000   0.00001   0.00002   0.00003   3.08512
   D15       -1.08810   0.00000   0.00002   0.00003   0.00005  -1.08805
   D16        3.10406   0.00000   0.00002   0.00004   0.00005   3.10411
   D17        0.99579   0.00000   0.00002   0.00003   0.00005   0.99583
   D18       -1.60625   0.00000   0.00002   0.00007   0.00009  -1.60616
   D19        2.64681   0.00000   0.00002   0.00006   0.00008   2.64689
   D20        0.54061   0.00000   0.00003   0.00008   0.00010   0.54072
   D21        0.61176   0.00000   0.00004   0.00009   0.00014   0.61190
   D22       -1.41837   0.00000   0.00004   0.00009   0.00013  -1.41824
   D23        2.75863   0.00000   0.00004   0.00010   0.00015   2.75877
   D24        2.71955   0.00000   0.00004   0.00008   0.00012   2.71967
   D25        0.68942   0.00000   0.00003   0.00008   0.00011   0.68954
   D26       -1.41677   0.00000   0.00004   0.00010   0.00013  -1.41664
   D27        1.43128   0.00000   0.00007  -0.00004   0.00003   1.43131
   D28       -2.70336   0.00000   0.00008  -0.00003   0.00005  -2.70331
   D29       -0.67524   0.00000   0.00007  -0.00003   0.00005  -0.67519
   D30       -3.09905   0.00000   0.00002  -0.00005  -0.00002  -3.09907
   D31        1.10849   0.00000   0.00001  -0.00003  -0.00002   1.10847
   D32       -1.03862   0.00000   0.00002  -0.00004  -0.00002  -1.03865
   D33        1.09074   0.00000   0.00002  -0.00004  -0.00002   1.09072
   D34       -0.98490   0.00000   0.00001  -0.00003  -0.00002  -0.98492
   D35       -3.13202   0.00000   0.00002  -0.00004  -0.00002  -3.13204
   D36       -1.02142   0.00000   0.00002  -0.00004  -0.00002  -1.02144
   D37       -3.09706   0.00000   0.00001  -0.00003  -0.00002  -3.09708
   D38        1.03900   0.00000   0.00002  -0.00004  -0.00002   1.03898
   D39        3.05852   0.00000   0.00028   0.00008   0.00037   3.05889
   D40       -0.05579   0.00000   0.00027   0.00009   0.00036  -0.05543
   D41       -3.06171   0.00000   0.00012  -0.00012   0.00000  -3.06172
   D42       -1.83671   0.00000  -0.00014   0.00007  -0.00007  -1.83678
   D43        0.28134   0.00000  -0.00012   0.00005  -0.00007   0.28127
   D44        2.36901   0.00000  -0.00013   0.00007  -0.00007   2.36895
   D45        1.27995   0.00000  -0.00013   0.00007  -0.00006   1.27989
   D46       -2.88518   0.00000  -0.00011   0.00005  -0.00006  -2.88524
   D47       -0.79750   0.00000  -0.00012   0.00006  -0.00006  -0.79757
   D48        0.01367   0.00000   0.00002  -0.00001   0.00001   0.01368
   D49       -3.10264   0.00000   0.00001   0.00000   0.00001  -3.10263
   D50       -1.39288   0.00000  -0.00024  -0.00022  -0.00046  -1.39334
   D51        2.80153   0.00000  -0.00024  -0.00022  -0.00046   2.80107
   D52        0.60098   0.00000  -0.00023  -0.00022  -0.00046   0.60052
   D53       -1.30812   0.00000  -0.00009  -0.00011  -0.00020  -1.30831
   D54        2.88629   0.00000  -0.00009  -0.00010  -0.00020   2.88609
   D55        0.68574   0.00000  -0.00008  -0.00011  -0.00019   0.68554
   D56        2.14992   0.00000   0.00027   0.00021   0.00048   2.15039
   D57       -2.53782   0.00000   0.00007  -0.00008   0.00000  -2.53783
   D58        1.64581   0.00000   0.00005  -0.00005   0.00000   1.64581
   D59       -0.40644   0.00000   0.00007  -0.00007   0.00000  -0.40644
   D60       -0.49577   0.00000   0.00008  -0.00007   0.00001  -0.49576
   D61       -2.59533   0.00000   0.00006  -0.00005   0.00001  -2.59532
   D62        1.63561   0.00000   0.00008  -0.00006   0.00001   1.63562
   D63        1.66428   0.00000   0.00006  -0.00006   0.00000   1.66428
   D64       -0.43527   0.00000   0.00004  -0.00004   0.00000  -0.43527
   D65       -2.48752   0.00000   0.00005  -0.00005   0.00000  -2.48752
   D66        1.04679   0.00000   0.00001   0.00010   0.00011   1.04690
   D67       -0.93841   0.00000   0.00001   0.00009   0.00010  -0.93831
   D68       -3.11875   0.00000   0.00002   0.00008   0.00011  -3.11865
   D69        2.50056   0.00000  -0.00005  -0.00006  -0.00012   2.50044
   D70        2.30147   0.00000   0.00000   0.00003   0.00003   2.30150
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000916     0.001800     YES
 RMS     Displacement     0.000207     0.001200     YES
 Predicted change in Energy=-1.195909D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5118         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3066         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2082         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5206         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4719         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0873         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0838         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0851         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0822         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0184         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0082         -DE/DX =    0.0                 !
 ! R12   R(7,29)                 2.0141         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9603         -DE/DX =    0.0                 !
 ! R14   R(14,15)                1.0835         -DE/DX =    0.0                 !
 ! R15   R(15,18)                1.0844         -DE/DX =    0.0                 !
 ! R16   R(15,19)                1.0826         -DE/DX =    0.0                 !
 ! R17   R(15,23)                1.5263         -DE/DX =    0.0                 !
 ! R18   R(16,20)                1.2163         -DE/DX =    0.0                 !
 ! R19   R(16,31)                2.1318         -DE/DX =    0.0                 !
 ! R20   R(17,22)                1.0093         -DE/DX =    0.0                 !
 ! R21   R(20,23)                1.5055         -DE/DX =    0.0                 !
 ! R22   R(20,25)                1.2978         -DE/DX =    0.0                 !
 ! R23   R(21,22)                1.0169         -DE/DX =    0.0                 !
 ! R24   R(21,28)                1.9565         -DE/DX =    0.0                 !
 ! R25   R(21,33)                2.2436         -DE/DX =    0.0                 !
 ! R26   R(22,23)                1.4679         -DE/DX =    0.0                 !
 ! R27   R(22,29)                2.0187         -DE/DX =    0.0                 !
 ! R28   R(23,26)                1.0841         -DE/DX =    0.0                 !
 ! R29   R(24,25)                0.9603         -DE/DX =    0.0                 !
 ! R30   R(27,31)                0.9554         -DE/DX =    0.0                 !
 ! R31   R(27,32)                0.9526         -DE/DX =    0.0                 !
 ! R32   R(28,33)                0.9583         -DE/DX =    0.0                 !
 ! R33   R(28,34)                0.9526         -DE/DX =    0.0                 !
 ! R34   R(29,30)                2.3156         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             113.9955         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             122.9006         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            123.058          -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              113.7467         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              108.3199         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              104.3091         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.1554         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.313          -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.4558         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              109.2801         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              111.0394         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              110.5949         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.6255         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              108.5169         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.7243         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              110.0719         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             108.8082         -DE/DX =    0.0                 !
 ! A18   A(2,7,29)             112.6106         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.4714         -DE/DX =    0.0                 !
 ! A20   A(9,7,29)             109.8995         -DE/DX =    0.0                 !
 ! A21   A(10,7,29)            108.776          -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            110.1657         -DE/DX =    0.0                 !
 ! A23   A(14,15,18)           108.9203         -DE/DX =    0.0                 !
 ! A24   A(14,15,19)           108.4491         -DE/DX =    0.0                 !
 ! A25   A(14,15,23)           109.1114         -DE/DX =    0.0                 !
 ! A26   A(18,15,19)           109.1528         -DE/DX =    0.0                 !
 ! A27   A(18,15,23)           110.8447         -DE/DX =    0.0                 !
 ! A28   A(19,15,23)           110.3145         -DE/DX =    0.0                 !
 ! A29   A(20,16,31)           135.2285         -DE/DX =    0.0                 !
 ! A30   A(16,20,23)           122.277          -DE/DX =    0.0                 !
 ! A31   A(16,20,25)           123.5466         -DE/DX =    0.0                 !
 ! A32   A(23,20,25)           114.1599         -DE/DX =    0.0                 !
 ! A33   A(22,21,28)           157.2452         -DE/DX =    0.0                 !
 ! A34   A(22,21,33)           132.1783         -DE/DX =    0.0                 !
 ! A35   A(17,22,21)           105.7176         -DE/DX =    0.0                 !
 ! A36   A(17,22,23)           110.1746         -DE/DX =    0.0                 !
 ! A37   A(17,22,29)           106.4826         -DE/DX =    0.0                 !
 ! A38   A(21,22,23)           111.4041         -DE/DX =    0.0                 !
 ! A39   A(21,22,29)           109.2601         -DE/DX =    0.0                 !
 ! A40   A(23,22,29)           113.4068         -DE/DX =    0.0                 !
 ! A41   A(15,23,20)           109.7675         -DE/DX =    0.0                 !
 ! A42   A(15,23,22)           111.4496         -DE/DX =    0.0                 !
 ! A43   A(15,23,26)           109.3629         -DE/DX =    0.0                 !
 ! A44   A(20,23,22)           107.4559         -DE/DX =    0.0                 !
 ! A45   A(20,23,26)           107.7833         -DE/DX =    0.0                 !
 ! A46   A(22,23,26)           110.9325         -DE/DX =    0.0                 !
 ! A47   A(20,25,24)           111.6485         -DE/DX =    0.0                 !
 ! A48   A(31,27,32)           106.3583         -DE/DX =    0.0                 !
 ! A49   A(21,28,34)           128.1082         -DE/DX =    0.0                 !
 ! A50   A(33,28,34)           106.2972         -DE/DX =    0.0                 !
 ! A51   A(7,29,30)             93.2002         -DE/DX =    0.0                 !
 ! A52   A(22,29,30)            94.1751         -DE/DX =    0.0                 !
 ! A53   A(16,31,27)           137.647          -DE/DX =    0.0                 !
 ! A54   L(7,29,22,30,-1)      187.3753         -DE/DX =    0.0                 !
 ! A55   L(7,29,22,30,-2)      179.8597         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            39.5884         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           166.3296         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)           -79.4308         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)          -142.8075         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -16.0663         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)            98.1734         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)          176.4496         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)          -1.1503         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)           -178.466          -DE/DX =    0.0                 !
 ! D10   D(1,2,3,5)             61.727          -DE/DX =    0.0                 !
 ! D11   D(1,2,3,6)            -59.0681         -DE/DX =    0.0                 !
 ! D12   D(7,2,3,4)             57.3649         -DE/DX =    0.0                 !
 ! D13   D(7,2,3,5)            -62.4421         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,6)            176.7628         -DE/DX =    0.0                 !
 ! D15   D(8,2,3,4)            -62.3435         -DE/DX =    0.0                 !
 ! D16   D(8,2,3,5)            177.8494         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,6)             57.0543         -DE/DX =    0.0                 !
 ! D18   D(1,2,7,9)            -92.0314         -DE/DX =    0.0                 !
 ! D19   D(1,2,7,10)           151.651          -DE/DX =    0.0                 !
 ! D20   D(1,2,7,29)            30.975          -DE/DX =    0.0                 !
 ! D21   D(3,2,7,9)             35.0513         -DE/DX =    0.0                 !
 ! D22   D(3,2,7,10)           -81.2664         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,29)           158.0576         -DE/DX =    0.0                 !
 ! D24   D(8,2,7,9)            155.8187         -DE/DX =    0.0                 !
 ! D25   D(8,2,7,10)            39.5011         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,29)           -81.175          -DE/DX =    0.0                 !
 ! D27   D(2,7,29,30)           82.0063         -DE/DX =    0.0                 !
 ! D28   D(9,7,29,30)         -154.8911         -DE/DX =    0.0                 !
 ! D29   D(10,7,29,30)         -38.6882         -DE/DX =    0.0                 !
 ! D30   D(14,15,23,20)       -177.5623         -DE/DX =    0.0                 !
 ! D31   D(14,15,23,22)         63.512          -DE/DX =    0.0                 !
 ! D32   D(14,15,23,26)        -59.5087         -DE/DX =    0.0                 !
 ! D33   D(18,15,23,20)         62.4949         -DE/DX =    0.0                 !
 ! D34   D(18,15,23,22)        -56.4308         -DE/DX =    0.0                 !
 ! D35   D(18,15,23,26)       -179.4515         -DE/DX =    0.0                 !
 ! D36   D(19,15,23,20)        -58.523          -DE/DX =    0.0                 !
 ! D37   D(19,15,23,22)       -177.4487         -DE/DX =    0.0                 !
 ! D38   D(19,15,23,26)         59.5306         -DE/DX =    0.0                 !
 ! D39   D(31,16,20,23)        175.2404         -DE/DX =    0.0                 !
 ! D40   D(31,16,20,25)         -3.1963         -DE/DX =    0.0                 !
 ! D41   D(20,16,31,27)       -175.4233         -DE/DX =    0.0                 !
 ! D42   D(16,20,23,15)       -105.236          -DE/DX =    0.0                 !
 ! D43   D(16,20,23,22)         16.1196         -DE/DX =    0.0                 !
 ! D44   D(16,20,23,26)        135.7345         -DE/DX =    0.0                 !
 ! D45   D(25,20,23,15)         73.336          -DE/DX =    0.0                 !
 ! D46   D(25,20,23,22)       -165.3084         -DE/DX =    0.0                 !
 ! D47   D(25,20,23,26)        -45.6935         -DE/DX =    0.0                 !
 ! D48   D(16,20,25,24)          0.7831         -DE/DX =    0.0                 !
 ! D49   D(23,20,25,24)       -177.7683         -DE/DX =    0.0                 !
 ! D50   D(28,21,22,17)        -79.8059         -DE/DX =    0.0                 !
 ! D51   D(28,21,22,23)        160.5157         -DE/DX =    0.0                 !
 ! D52   D(28,21,22,29)         34.4335         -DE/DX =    0.0                 !
 ! D53   D(33,21,22,17)        -74.9496         -DE/DX =    0.0                 !
 ! D54   D(33,21,22,23)        165.3721         -DE/DX =    0.0                 !
 ! D55   D(33,21,22,29)         39.2899         -DE/DX =    0.0                 !
 ! D56   D(22,21,28,34)        123.1813         -DE/DX =    0.0                 !
 ! D57   D(17,22,23,15)       -145.4066         -DE/DX =    0.0                 !
 ! D58   D(17,22,23,20)         94.2978         -DE/DX =    0.0                 !
 ! D59   D(17,22,23,26)        -23.2874         -DE/DX =    0.0                 !
 ! D60   D(21,22,23,15)        -28.4056         -DE/DX =    0.0                 !
 ! D61   D(21,22,23,20)       -148.7012         -DE/DX =    0.0                 !
 ! D62   D(21,22,23,26)         93.7135         -DE/DX =    0.0                 !
 ! D63   D(29,22,23,15)         95.3563         -DE/DX =    0.0                 !
 ! D64   D(29,22,23,20)        -24.9393         -DE/DX =    0.0                 !
 ! D65   D(29,22,23,26)       -142.5246         -DE/DX =    0.0                 !
 ! D66   D(17,22,29,30)         59.9766         -DE/DX =    0.0                 !
 ! D67   D(21,22,29,30)        -53.7667         -DE/DX =    0.0                 !
 ! D68   D(23,22,29,30)       -178.6915         -DE/DX =    0.0                 !
 ! D69   D(32,27,31,16)        143.2714         -DE/DX =    0.0                 !
 ! D70   D(21,28,33,34)        131.8647         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   32       1.630 Angstoms.
 Leave Link  103 at Wed Jun  2 03:55:29 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.892961    0.178527    1.293156
      2          6           0       -2.575742    0.484869   -0.020466
      3          6           0       -3.580298    1.623370    0.062449
      4          1           0       -4.043835    1.762921   -0.907181
      5          1           0       -3.095697    2.550201    0.351520
      6          1           0       -4.354324    1.396308    0.783953
      7          7           0       -1.538165    0.701727   -1.041641
      8          1           0       -3.095724   -0.435765   -0.274182
      9          1           0       -1.303169    1.691128   -1.096534
     10          1           0       -1.910644    0.445951   -1.942920
     11          8           0       -2.683998    0.243803    2.331069
     12          1           0       -2.209685   -0.013280    3.125488
     13          8           0       -0.730687   -0.142359    1.369490
     14          1           0        3.060928   -1.526921    2.214257
     15          6           0        2.748263   -0.522060    1.956260
     16          8           0        1.376868    1.339272   -0.428573
     17          1           0        2.290349   -1.554965   -1.124626
     18          1           0        1.735663   -0.366697    2.311804
     19          1           0        3.409306    0.179572    2.449008
     20          6           0        2.450426    1.062195    0.071601
     21          1           0        1.724327   -2.092890    0.289264
     22          7           0        1.892658   -1.247092   -0.249509
     23          6           0        2.824808   -0.348218    0.441775
     24          1           0        3.067319    2.834423    0.140628
     25          8           0        3.356696    1.945381    0.359788
     26          1           0        3.843352   -0.517962    0.111512
     27          8           0       -0.466069    3.404125   -1.327252
     28          8           0        0.791199   -3.717868    0.851912
     29         29           0        0.125518   -0.379942   -0.697052
     30         17           0       -0.764219   -2.293090   -1.651191
     31          1           0        0.386625    3.143553   -0.983934
     32          1           0       -0.682567    4.231744   -0.908072
     33          1           0        0.159081   -3.692611    0.132087
     34          1           0        1.127498   -4.608700    0.881236
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511833   0.000000
     3  C    2.539550   1.520589   0.000000
     4  H    3.460932   2.138920   1.083755   0.000000
     5  H    2.821009   2.162018   1.085088   1.761564   0.000000
     6  H    2.792953   2.154337   1.082239   1.758051   1.761423
     7  N    2.418863   1.471866   2.497748   2.724444   2.789921
     8  H    2.068947   1.087346   2.142001   2.476655   3.050819
     9  H    2.889020   2.057285   2.556002   2.748138   2.459273
    10  H    3.247156   2.034625   2.862790   2.712503   3.331167
    11  O    1.306623   2.366337   2.802355   3.826636   3.067178
    12  H    1.869370   3.206116   3.733551   4.772988   3.879607
    13  O    1.208171   2.393663   3.598115   4.448626   3.725509
    14  H    5.319586   6.388531   7.659013   8.428766   7.615559
    15  C    4.740411   5.767702   6.945507   7.717061   6.794545
    16  O    3.873431   4.064441   4.989520   5.458257   4.698801
    17  H    5.133299   5.390634   6.780520   7.153848   6.931154
    18  H    3.808127   4.975225   6.105686   6.949802   5.974366
    19  H    5.426789   6.481690   7.525608   8.325883   7.234252
    20  C    4.597616   5.060053   6.056783   6.604881   5.749086
    21  H    4.387700   5.023084   6.480824   7.040629   6.692892
    22  N    4.329332   4.797785   6.187900   6.688397   6.297964
    23  C    4.822826   5.483943   6.712408   7.311282   6.592523
    24  H    5.743387   6.114776   6.757483   7.267361   6.173170
    25  O    5.617103   6.121397   6.950825   7.510417   6.480682
    26  H    5.898023   6.498296   7.726467   8.273324   7.590891
    27  O    4.393978   3.831509   3.847178   3.958589   3.234564
    28  O    4.751979   5.455303   6.947090   7.517381   7.392364
    29  Cu   2.889131   2.915900   4.280557   4.692497   4.479003
    30  Cl   4.006511   3.695664   5.119133   5.268839   5.736210
    31  H    4.378703   4.095423   4.375197   4.641230   3.776515
    32  H    4.768545   4.290806   4.017756   4.170517   3.199586
    33  H    4.532622   4.995385   6.499804   6.964726   7.043751
    34  H    5.675420   6.361722   7.853181   8.398731   8.328616
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.427242   0.000000
     8  H    2.461750   2.075782   0.000000
     9  H    3.596206   1.018406   2.900549   0.000000
    10  H    3.782934   1.008199   2.228570   1.623534   0.000000
    11  O    2.551827   3.591351   2.723723   3.968614   4.348095
    12  H    3.474075   4.281021   3.538547   4.642439   5.097949
    13  O    3.980087   2.679190   2.895021   3.125809   3.565175
    14  H    8.097963   6.059654   6.729585   6.353150   6.774280
    15  C    7.449912   5.372014   6.255758   5.534605   6.151916
    16  O    5.858331   3.046266   4.814424   2.784344   3.728138
    17  H    7.516939   4.444892   5.566475   4.842652   4.724576
    18  H    6.521538   4.806774   5.480364   5.008583   5.662034
    19  H    8.032858   6.077397   7.078829   6.087946   6.903757
    20  C    6.850087   4.156693   5.755278   3.981151   4.843241
    21  H    7.026323   4.497227   5.128004   5.040333   4.964008
    22  N    6.861515   4.024415   5.053990   4.423109   4.494345
    23  C    7.395971   4.726356   5.964306   4.854433   5.361155
    24  H    7.587017   5.211203   6.989227   4.683894   5.901364
    25  O    7.742171   5.241215   6.906916   4.888748   5.941012
    26  H    8.445028   5.637210   6.950273   5.729410   6.185329
    27  O    4.858708   2.921287   4.771666   1.920502   3.349125
    28  O    7.255055   5.342687   5.210418   6.118828   5.696353
    29  Cu   5.041570   2.014098   3.249359   2.547560   2.525914
    30  Cl   5.694773   3.152693   3.283554   4.058584   2.983579
    31  H    5.353026   3.109769   5.044008   2.231059   3.670716
    32  H    4.938060   3.634681   5.292521   2.622097   4.112337
    33  H    6.833217   4.854739   4.622321   5.712471   5.071204
    34  H    8.131418   6.245306   6.048470   7.036160   6.538781
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960295   0.000000
    13  O    2.211149   2.299483   0.000000
    14  H    6.012761   5.558850   4.123953   0.000000
    15  C    5.498772   5.119297   3.548460   1.083544   0.000000
    16  O    5.030538   5.227247   3.141664   4.246842   3.321552
    17  H    6.318349   6.378916   4.164461   3.426765   3.281530
    18  H    4.461669   4.043854   2.649748   1.764075   1.084393
    19  H    6.094784   5.662851   4.290518   1.757439   1.082620
    20  C    5.668974   5.674460   3.640734   3.415730   2.480022
    21  H    5.390959   5.276873   3.316407   2.410896   2.508950
    22  N    5.461495   5.453633   3.274680   2.741040   2.474499
    23  C    5.853791   5.714946   3.680296   2.141678   1.526350
    24  H    6.677350   6.698177   4.979577   4.829214   3.829399
    25  O    6.578093   6.516904   4.699453   3.947584   3.001196
    26  H    6.936356   6.780709   4.758721   2.460024   2.145304
    27  O    5.318849   5.877563   4.463182   7.021197   6.043865
    28  O    5.473549   5.281895   3.920241   3.436262   3.906772
    29  Cu   4.177555   4.494377   2.249474   4.290444   3.733504
    30  Cl   5.097036   5.486671   3.708272   5.491853   5.337394
    31  H    5.369034   5.796014   4.193354   6.260484   5.259163
    32  H    5.513749   6.051604   4.931772   7.544860   6.524848
    33  H    5.330476   5.301790   3.863566   4.176884   4.481503
    34  H    6.338479   6.106664   4.862042   3.874591   4.525835
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.113767   0.000000
    18  H    3.247881   3.678139   0.000000
    19  H    3.708933   4.126929   1.765875   0.000000
    20  C    1.216335   2.882032   2.751568   2.711188   0.000000
    21  H    3.523600   1.615188   2.659048   3.559176   3.244867
    22  N    2.643365   1.009344   2.712944   3.408458   2.397294
    23  C    2.387814   2.048291   2.164159   2.156197   1.505475
    24  H    2.327465   4.633712   4.090781   3.534659   1.877796
    25  O    2.215535   3.948797   3.432757   2.736000   1.297842
    26  H    3.134414   2.239471   3.050659   2.477668   2.106830
    27  O    2.909924   5.677277   5.684140   6.298922   3.993415
    28  O    5.249506   3.291246   3.775399   4.959358   5.119660
    29  Cu   2.143281   2.499999   3.412617   4.581922   2.841791
    30  Cl   4.390114   3.186296   5.066135   6.351692   4.955793
    31  H    2.131769   5.071493   5.000365   5.450402   3.115362
    32  H    3.582958   6.509311   6.112372   6.665846   4.563052
    33  H    5.207417   3.269735   4.277672   5.561105   5.278456
    34  H    6.095585   3.834189   4.517851   5.531013   5.879175
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.016852   0.000000
    23  C    2.068380   1.467907   0.000000
    24  H    5.109221   4.265068   3.206043   0.000000
    25  O    4.356287   3.564622   2.355892   0.960295   0.000000
    26  H    2.646179   2.113569   1.084122   3.441158   2.523200
    27  O    6.134177   5.325311   5.295224   3.868341   4.425784
    28  O    1.956490   2.920800   3.957058   6.972744   6.236693
    29  Cu   2.542283   2.018669   2.929863   4.437121   4.118804
    30  Cl   3.162010   3.180852   4.587389   6.647006   6.244246
    31  H    5.552551   4.699498   4.491086   2.923410   3.473115
    32  H    6.872245   6.089591   5.924510   4.136898   4.811503
    33  H    2.243615   3.021832   4.288003   7.145635   6.485642
    34  H    2.652533   3.628286   4.607134   7.727321   6.942421
                   26         27         28         29         30
    26  H    0.000000
    27  O    6.001993   0.000000
    28  O    4.483662   7.553294   0.000000
    29  Cu   3.807245   3.881531   3.739542   0.000000
    30  Cl   5.242891   5.714200   3.273353   2.315631   0.000000
    31  H    5.153219   0.955432   7.114289   3.544784   5.597032
    32  H    6.639518   0.952647   8.274409   4.686702   6.567522
    33  H    4.863402   7.272148   0.958311   3.415022   2.447697
    34  H    4.970158   8.462992   0.952648   4.623565   3.918396
                   31         32         33         34
    31  H    0.000000
    32  H    1.527444   0.000000
    33  H    6.930399   8.036523   0.000000
    34  H    8.007820   9.199533   1.529142   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 9.69D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.823273    0.343099   -1.442476
      2          6           0       -2.654170    0.247616   -0.183058
      3          6           0       -3.942219   -0.541466   -0.357612
      4          1           0       -4.491405   -0.541260    0.576690
      5          1           0       -3.734638   -1.569117   -0.637362
      6          1           0       -4.563368   -0.092153   -1.121506
      7          7           0       -1.799347   -0.271324    0.896928
      8          1           0       -2.894881    1.279985    0.059004
      9          1           0       -1.871602   -1.286125    0.942839
     10          1           0       -2.140253    0.079705    1.778420
     11          8           0       -2.525418    0.519561   -2.530188
     12          1           0       -1.943196    0.627690   -3.286159
     13          8           0       -0.615712    0.305229   -1.436450
     14          1           0        3.464171    0.506690   -2.002980
     15          6           0        2.851617   -0.361317   -1.789885
     16          8           0        0.831777   -1.742040    0.456569
     17          1           0        2.510078    0.748300    1.279404
     18          1           0        1.865104   -0.207983   -2.213194
     19          1           0        3.307801   -1.225382   -2.256096
     20          6           0        1.970811   -1.793708    0.033010
     21          1           0        2.226315    1.435649   -0.154423
     22          7           0        2.099920    0.575778    0.373434
     23          6           0        2.769703   -0.556232   -0.278250
     24          1           0        2.039552   -3.668856   -0.039164
     25          8           0        2.593031   -2.904712   -0.217801
     26          1           0        3.767858   -0.697491    0.120565
     27          8           0       -1.596003   -3.171228    1.185241
     28          8           0        1.855876    3.266524   -0.736252
     29         29           0        0.129181    0.269789    0.685816
     30         17           0       -0.218368    2.356800    1.626957
     31          1           0       -0.683020   -3.173811    0.903628
     32          1           0       -2.018271   -3.895709    0.733187
     33          1           0        1.196900    3.426892   -0.059205
     34          1           0        2.441625    4.017687   -0.722451
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4018061      0.3299286      0.2555490
 Leave Link  202 at Wed Jun  2 03:55:29 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37932-102.75336 -39.75313 -34.83863 -34.82150
 Alpha  occ. eigenvalues --  -34.79868 -19.77495 -19.76328 -19.73559 -19.71628
 Alpha  occ. eigenvalues --  -19.69486 -19.69131 -14.84953 -14.84574 -10.78082
 Alpha  occ. eigenvalues --  -10.76798 -10.66687 -10.66274 -10.59668 -10.59014
 Alpha  occ. eigenvalues --   -9.83001  -7.48066  -7.47757  -7.47731  -4.78109
 Alpha  occ. eigenvalues --   -3.24446  -3.21070  -3.16519  -1.32156  -1.30799
 Alpha  occ. eigenvalues --   -1.22557  -1.20997  -1.16904  -1.16491  -1.08131
 Alpha  occ. eigenvalues --   -1.07675  -0.91055  -0.90187  -0.87247  -0.81200
 Alpha  occ. eigenvalues --   -0.80130  -0.73690  -0.73185  -0.67482  -0.65293
 Alpha  occ. eigenvalues --   -0.64772  -0.63923  -0.63479  -0.63282  -0.62647
 Alpha  occ. eigenvalues --   -0.62081  -0.59352  -0.58800  -0.58340  -0.57589
 Alpha  occ. eigenvalues --   -0.56140  -0.55715  -0.54283  -0.54031  -0.53717
 Alpha  occ. eigenvalues --   -0.52804  -0.51843  -0.50471  -0.49127  -0.49052
 Alpha  occ. eigenvalues --   -0.48681  -0.47802  -0.47502  -0.46147  -0.45203
 Alpha  occ. eigenvalues --   -0.44955  -0.43773  -0.42767  -0.42510  -0.41421
 Alpha  occ. eigenvalues --   -0.41279  -0.41061  -0.39572  -0.35084  -0.34778
 Alpha  occ. eigenvalues --   -0.34723
 Alpha virt. eigenvalues --   -0.00610   0.00328   0.00965   0.01366   0.01740
 Alpha virt. eigenvalues --    0.02545   0.03114   0.03448   0.03928   0.04177
 Alpha virt. eigenvalues --    0.05197   0.05512   0.05516   0.06270   0.06824
 Alpha virt. eigenvalues --    0.06987   0.07500   0.07897   0.08799   0.09235
 Alpha virt. eigenvalues --    0.09462   0.09947   0.10639   0.10740   0.10921
 Alpha virt. eigenvalues --    0.11133   0.11847   0.12242   0.13143   0.13262
 Alpha virt. eigenvalues --    0.13626   0.13964   0.14062   0.14450   0.15026
 Alpha virt. eigenvalues --    0.15074   0.15538   0.15847   0.16250   0.16493
 Alpha virt. eigenvalues --    0.16598   0.16900   0.17229   0.17265   0.17902
 Alpha virt. eigenvalues --    0.18542   0.18758   0.19278   0.19424   0.19589
 Alpha virt. eigenvalues --    0.20342   0.20733   0.21243   0.21806   0.22274
 Alpha virt. eigenvalues --    0.22523   0.22568   0.23111   0.23274   0.23437
 Alpha virt. eigenvalues --    0.23617   0.24117   0.24204   0.24613   0.25505
 Alpha virt. eigenvalues --    0.25673   0.25975   0.26395   0.27100   0.27612
 Alpha virt. eigenvalues --    0.27837   0.28193   0.28401   0.28851   0.29254
 Alpha virt. eigenvalues --    0.29592   0.30470   0.30665   0.30963   0.31328
 Alpha virt. eigenvalues --    0.32020   0.32302   0.32548   0.32825   0.33129
 Alpha virt. eigenvalues --    0.34074   0.34316   0.34875   0.35545   0.35659
 Alpha virt. eigenvalues --    0.35992   0.37062   0.37475   0.37958   0.38450
 Alpha virt. eigenvalues --    0.38909   0.39350   0.39630   0.40424   0.41060
 Alpha virt. eigenvalues --    0.42051   0.42588   0.42898   0.43258   0.43660
 Alpha virt. eigenvalues --    0.44525   0.44725   0.45372   0.45968   0.47928
 Alpha virt. eigenvalues --    0.48811   0.48916   0.49886   0.50603   0.51343
 Alpha virt. eigenvalues --    0.52071   0.52784   0.53867   0.54756   0.55417
 Alpha virt. eigenvalues --    0.55855   0.56803   0.57415   0.58229   0.60081
 Alpha virt. eigenvalues --    0.60516   0.61131   0.61818   0.62588   0.63289
 Alpha virt. eigenvalues --    0.63774   0.64827   0.65174   0.65862   0.67263
 Alpha virt. eigenvalues --    0.68125   0.68572   0.69553   0.69985   0.71367
 Alpha virt. eigenvalues --    0.71973   0.72954   0.73713   0.74033   0.74431
 Alpha virt. eigenvalues --    0.74861   0.75453   0.77603   0.77865   0.78167
 Alpha virt. eigenvalues --    0.78784   0.80255   0.80681   0.81231   0.82123
 Alpha virt. eigenvalues --    0.83233   0.85147   0.85718   0.86948   0.88138
 Alpha virt. eigenvalues --    0.88772   0.92828   0.94845   0.96933   0.97763
 Alpha virt. eigenvalues --    0.99118   0.99999   1.00996   1.04203   1.04340
 Alpha virt. eigenvalues --    1.06615   1.07159   1.08682   1.09330   1.10490
 Alpha virt. eigenvalues --    1.10639   1.11746   1.13147   1.15183   1.15771
 Alpha virt. eigenvalues --    1.16429   1.17164   1.17631   1.18466   1.19478
 Alpha virt. eigenvalues --    1.19869   1.22021   1.22691   1.22933   1.24898
 Alpha virt. eigenvalues --    1.25565   1.25965   1.27088   1.28919   1.29625
 Alpha virt. eigenvalues --    1.31951   1.33263   1.33933   1.34971   1.36028
 Alpha virt. eigenvalues --    1.37100   1.37942   1.38551   1.38968   1.40585
 Alpha virt. eigenvalues --    1.41287   1.42787   1.44214   1.45537   1.47671
 Alpha virt. eigenvalues --    1.48203   1.50605   1.51026   1.52425   1.53871
 Alpha virt. eigenvalues --    1.55532   1.56997   1.58168   1.59609   1.61306
 Alpha virt. eigenvalues --    1.61852   1.63061   1.63352   1.65338   1.65912
 Alpha virt. eigenvalues --    1.66957   1.68386   1.69330   1.69875   1.70734
 Alpha virt. eigenvalues --    1.72225   1.72649   1.73569   1.74020   1.74404
 Alpha virt. eigenvalues --    1.75250   1.75633   1.76310   1.78741   1.80333
 Alpha virt. eigenvalues --    1.81732   1.82542   1.83418   1.83905   1.84751
 Alpha virt. eigenvalues --    1.87005   1.88276   1.89061   1.89869   1.91828
 Alpha virt. eigenvalues --    1.92834   1.94054   1.95847   1.96295   1.97925
 Alpha virt. eigenvalues --    2.00801   2.03488   2.04328   2.06863   2.07264
 Alpha virt. eigenvalues --    2.08385   2.09554   2.10621   2.12117   2.13766
 Alpha virt. eigenvalues --    2.14434   2.15731   2.16685   2.17318   2.18676
 Alpha virt. eigenvalues --    2.19213   2.21073   2.22533   2.25746   2.26053
 Alpha virt. eigenvalues --    2.27476   2.28087   2.30292   2.30527   2.32708
 Alpha virt. eigenvalues --    2.33918   2.36454   2.40808   2.41039   2.42530
 Alpha virt. eigenvalues --    2.43690   2.46773   2.48980   2.49062   2.50904
 Alpha virt. eigenvalues --    2.56328   2.59492   2.60930   2.61446   2.62311
 Alpha virt. eigenvalues --    2.62974   2.64376   2.65553   2.66328   2.67421
 Alpha virt. eigenvalues --    2.69062   2.69254   2.69501   2.70053   2.72671
 Alpha virt. eigenvalues --    2.73165   2.74076   2.76288   2.77542   2.78473
 Alpha virt. eigenvalues --    2.79666   2.80202   2.81437   2.82186   2.84208
 Alpha virt. eigenvalues --    2.84590   2.87477   2.90424   2.94117   2.95437
 Alpha virt. eigenvalues --    2.96580   2.97755   3.00087   3.00828   3.02279
 Alpha virt. eigenvalues --    3.04130   3.05714   3.06723   3.10235   3.11404
 Alpha virt. eigenvalues --    3.13185   3.15544   3.16620   3.17736   3.19414
 Alpha virt. eigenvalues --    3.22910   3.24536   3.26394   3.28021   3.29414
 Alpha virt. eigenvalues --    3.30585   3.31718   3.32414   3.32919   3.35791
 Alpha virt. eigenvalues --    3.36475   3.40219   3.41734   3.44951   3.46048
 Alpha virt. eigenvalues --    3.46974   3.48033   3.48465   3.51285   3.68840
 Alpha virt. eigenvalues --    3.71626   3.72383   3.76266   3.82147   3.85597
 Alpha virt. eigenvalues --    3.87659   3.88138   3.94166   3.94314   3.96058
 Alpha virt. eigenvalues --    3.96770   4.00655   4.01480   4.02132   4.02726
 Alpha virt. eigenvalues --    4.04523   4.06121   4.08226   4.08815   4.10099
 Alpha virt. eigenvalues --    4.10458   4.15055   4.16283   4.22188   4.23477
 Alpha virt. eigenvalues --    4.25848   4.29314   4.35560   4.38455   4.49085
 Alpha virt. eigenvalues --    4.51723   4.89743   4.90756   4.99806   5.01082
 Alpha virt. eigenvalues --    5.16244   5.18694   5.22734   5.24027   5.25484
 Alpha virt. eigenvalues --    5.27076   5.47454   5.49181   5.58897   5.60282
 Alpha virt. eigenvalues --    5.64430   5.65363   5.85784   5.86594   5.87513
 Alpha virt. eigenvalues --    5.89139   6.11792   6.13915   7.63195   7.65994
 Alpha virt. eigenvalues --    7.67001   7.73092   7.80643  10.10950  10.17763
 Alpha virt. eigenvalues --   10.21326  10.29041  24.22297  24.23214  24.24807
 Alpha virt. eigenvalues --   24.28819  24.39993  24.41300  26.35603  26.54009
 Alpha virt. eigenvalues --   26.85635  32.99313  36.10600  36.13538  43.74722
 Alpha virt. eigenvalues --   43.78233  43.83892  50.48431  50.50280  50.51621
 Alpha virt. eigenvalues --   50.52522  50.59958  50.62670 185.52529 217.17716
 Alpha virt. eigenvalues --  982.31648
  Beta  occ. eigenvalues -- -325.37926-102.75258 -39.72399 -34.79830 -34.79354
  Beta  occ. eigenvalues --  -34.78965 -19.77491 -19.76328 -19.73422 -19.71608
  Beta  occ. eigenvalues --  -19.69486 -19.69132 -14.84751 -14.84362 -10.78083
  Beta  occ. eigenvalues --  -10.76797 -10.66691 -10.66282 -10.59668 -10.59008
  Beta  occ. eigenvalues --   -9.82923  -7.47803  -7.47711  -7.47686  -4.71647
  Beta  occ. eigenvalues --   -3.14169  -3.13422  -3.12573  -1.32074  -1.30787
  Beta  occ. eigenvalues --   -1.22374  -1.20969  -1.16904  -1.16492  -1.07793
  Beta  occ. eigenvalues --   -1.07341  -0.90956  -0.90080  -0.86657  -0.81178
  Beta  occ. eigenvalues --   -0.80109  -0.73559  -0.73142  -0.66891  -0.64893
  Beta  occ. eigenvalues --   -0.64590  -0.63499  -0.63195  -0.62790  -0.62241
  Beta  occ. eigenvalues --   -0.59727  -0.58562  -0.58053  -0.57507  -0.55619
  Beta  occ. eigenvalues --   -0.54568  -0.53219  -0.52198  -0.51973  -0.51403
  Beta  occ. eigenvalues --   -0.50747  -0.50022  -0.49173  -0.49055  -0.48503
  Beta  occ. eigenvalues --   -0.47885  -0.47131  -0.46272  -0.45176  -0.44856
  Beta  occ. eigenvalues --   -0.43835  -0.43352  -0.42247  -0.41603  -0.41213
  Beta  occ. eigenvalues --   -0.40775  -0.39657  -0.37535  -0.34841  -0.34494
  Beta virt. eigenvalues --   -0.04205  -0.00537   0.00354   0.00976   0.01407
  Beta virt. eigenvalues --    0.01751   0.02550   0.03122   0.03481   0.03937
  Beta virt. eigenvalues --    0.04185   0.05239   0.05527   0.05574   0.06279
  Beta virt. eigenvalues --    0.06866   0.06999   0.07527   0.07934   0.08813
  Beta virt. eigenvalues --    0.09243   0.09479   0.09984   0.10697   0.10749
  Beta virt. eigenvalues --    0.10972   0.11141   0.11859   0.12269   0.13243
  Beta virt. eigenvalues --    0.13287   0.13642   0.13976   0.14083   0.14502
  Beta virt. eigenvalues --    0.15057   0.15085   0.15548   0.15868   0.16264
  Beta virt. eigenvalues --    0.16545   0.16684   0.16926   0.17241   0.17364
  Beta virt. eigenvalues --    0.17947   0.18570   0.18806   0.19291   0.19447
  Beta virt. eigenvalues --    0.19602   0.20357   0.20767   0.21271   0.21839
  Beta virt. eigenvalues --    0.22302   0.22563   0.22647   0.23161   0.23299
  Beta virt. eigenvalues --    0.23493   0.23684   0.24179   0.24340   0.24651
  Beta virt. eigenvalues --    0.25518   0.25706   0.26017   0.26515   0.27153
  Beta virt. eigenvalues --    0.27648   0.27911   0.28226   0.28442   0.28888
  Beta virt. eigenvalues --    0.29293   0.29670   0.30515   0.30702   0.30983
  Beta virt. eigenvalues --    0.31364   0.32045   0.32330   0.32566   0.32858
  Beta virt. eigenvalues --    0.33167   0.34128   0.34336   0.34934   0.35623
  Beta virt. eigenvalues --    0.35710   0.36018   0.37095   0.37525   0.38031
  Beta virt. eigenvalues --    0.38481   0.39000   0.39428   0.39663   0.40469
  Beta virt. eigenvalues --    0.41103   0.42073   0.42669   0.42938   0.43297
  Beta virt. eigenvalues --    0.43734   0.44563   0.44786   0.45438   0.46006
  Beta virt. eigenvalues --    0.47969   0.48895   0.48959   0.49968   0.50661
  Beta virt. eigenvalues --    0.51426   0.52115   0.52868   0.53938   0.54843
  Beta virt. eigenvalues --    0.55533   0.56012   0.56941   0.57542   0.58283
  Beta virt. eigenvalues --    0.60134   0.60604   0.61163   0.61844   0.62604
  Beta virt. eigenvalues --    0.63354   0.63819   0.64853   0.65198   0.65915
  Beta virt. eigenvalues --    0.67373   0.68162   0.68637   0.69598   0.70018
  Beta virt. eigenvalues --    0.71414   0.72002   0.72986   0.73736   0.74067
  Beta virt. eigenvalues --    0.74481   0.74904   0.75517   0.77694   0.77928
  Beta virt. eigenvalues --    0.78219   0.78823   0.80282   0.80735   0.81252
  Beta virt. eigenvalues --    0.82188   0.83451   0.85212   0.86009   0.87015
  Beta virt. eigenvalues --    0.88170   0.89266   0.92891   0.94950   0.97094
  Beta virt. eigenvalues --    0.97898   0.99438   1.00122   1.01077   1.04329
  Beta virt. eigenvalues --    1.04494   1.06694   1.07294   1.08810   1.09489
  Beta virt. eigenvalues --    1.10618   1.10951   1.12027   1.13197   1.15377
  Beta virt. eigenvalues --    1.15803   1.16452   1.17208   1.17688   1.18555
  Beta virt. eigenvalues --    1.19504   1.19898   1.22076   1.22773   1.23040
  Beta virt. eigenvalues --    1.24928   1.25639   1.26036   1.27127   1.28967
  Beta virt. eigenvalues --    1.29744   1.32040   1.33325   1.34000   1.35053
  Beta virt. eigenvalues --    1.36267   1.37221   1.37988   1.38605   1.39089
  Beta virt. eigenvalues --    1.40683   1.41353   1.42910   1.44307   1.45563
  Beta virt. eigenvalues --    1.47743   1.48269   1.50659   1.51032   1.52460
  Beta virt. eigenvalues --    1.54003   1.55571   1.57004   1.58189   1.59705
  Beta virt. eigenvalues --    1.61344   1.62157   1.63159   1.63419   1.65623
  Beta virt. eigenvalues --    1.66024   1.67172   1.68472   1.69480   1.69897
  Beta virt. eigenvalues --    1.70911   1.72292   1.72686   1.73591   1.74125
  Beta virt. eigenvalues --    1.74474   1.75382   1.75724   1.76459   1.78904
  Beta virt. eigenvalues --    1.80378   1.81876   1.82797   1.83487   1.84013
  Beta virt. eigenvalues --    1.84905   1.87232   1.88324   1.89160   1.89937
  Beta virt. eigenvalues --    1.91925   1.92961   1.94237   1.96382   1.96719
  Beta virt. eigenvalues --    1.98171   2.01051   2.03681   2.04419   2.06919
  Beta virt. eigenvalues --    2.07448   2.08457   2.09917   2.10699   2.12349
  Beta virt. eigenvalues --    2.13911   2.14559   2.15850   2.16904   2.17409
  Beta virt. eigenvalues --    2.18810   2.19358   2.21190   2.22881   2.25859
  Beta virt. eigenvalues --    2.26164   2.27558   2.28247   2.30429   2.31131
  Beta virt. eigenvalues --    2.33913   2.34234   2.36632   2.41157   2.41491
  Beta virt. eigenvalues --    2.43260   2.43755   2.47235   2.49212   2.49595
  Beta virt. eigenvalues --    2.51668   2.56514   2.59534   2.61002   2.61565
  Beta virt. eigenvalues --    2.62344   2.63042   2.64493   2.65610   2.66400
  Beta virt. eigenvalues --    2.67617   2.69134   2.69280   2.69567   2.70146
  Beta virt. eigenvalues --    2.72816   2.73271   2.74166   2.76463   2.77606
  Beta virt. eigenvalues --    2.78593   2.79707   2.80284   2.81532   2.82233
  Beta virt. eigenvalues --    2.84274   2.84833   2.87663   2.90551   2.94203
  Beta virt. eigenvalues --    2.95535   2.96682   2.97809   3.00135   3.00889
  Beta virt. eigenvalues --    3.02396   3.04213   3.05813   3.06913   3.10388
  Beta virt. eigenvalues --    3.11554   3.13301   3.15586   3.16655   3.17764
  Beta virt. eigenvalues --    3.19444   3.22983   3.24567   3.26453   3.28110
  Beta virt. eigenvalues --    3.29473   3.30648   3.31753   3.32451   3.32961
  Beta virt. eigenvalues --    3.35873   3.36575   3.40331   3.41813   3.45005
  Beta virt. eigenvalues --    3.46086   3.47002   3.48054   3.48531   3.51316
  Beta virt. eigenvalues --    3.68973   3.71728   3.72527   3.76329   3.82265
  Beta virt. eigenvalues --    3.85635   3.87665   3.88144   3.94179   3.94328
  Beta virt. eigenvalues --    3.96066   3.96805   4.00978   4.01899   4.02324
  Beta virt. eigenvalues --    4.03535   4.06344   4.07587   4.08786   4.10353
  Beta virt. eigenvalues --    4.11986   4.14137   4.16375   4.19913   4.22405
  Beta virt. eigenvalues --    4.23676   4.26344   4.31008   4.35807   4.38806
  Beta virt. eigenvalues --    4.49462   4.52143   4.89858   4.90885   4.99912
  Beta virt. eigenvalues --    5.01190   5.16244   5.18694   5.22735   5.24098
  Beta virt. eigenvalues --    5.25509   5.27102   5.47513   5.49448   5.58922
  Beta virt. eigenvalues --    5.60288   5.64431   5.65376   5.85816   5.86614
  Beta virt. eigenvalues --    5.87513   5.89144   6.11882   6.13959   7.65239
  Beta virt. eigenvalues --    7.67831   7.68516   7.75035   7.91290  10.11432
  Beta virt. eigenvalues --   10.19719  10.24097  10.32826  24.22293  24.23212
  Beta virt. eigenvalues --   24.24805  24.28819  24.39998  24.41300  26.35644
  Beta virt. eigenvalues --   26.54048  26.85810  33.02136  36.10774  36.13714
  Beta virt. eigenvalues --   43.76486  43.80375  43.86826  50.48449  50.50285
  Beta virt. eigenvalues --   50.51620  50.52524  50.60048  50.62684 185.53528
  Beta virt. eigenvalues --  217.17774 982.31836
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   10.923020  -6.503896   0.129933   0.026387  -0.093954   0.044072
     2  C   -6.503896  14.755570  -0.688202  -0.055762   0.172942  -0.169212
     3  C    0.129933  -0.688202   6.232133   0.377647   0.312836   0.472967
     4  H    0.026387  -0.055762   0.377647   0.532872  -0.035500  -0.026045
     5  H   -0.093954   0.172942   0.312836  -0.035500   0.514478  -0.028870
     6  H    0.044072  -0.169212   0.472967  -0.026045  -0.028870   0.517599
     7  N    1.422121  -2.233110   0.007090  -0.015932  -0.035349   0.038574
     8  H   -0.104151   0.509291  -0.094068  -0.005836   0.004300  -0.017037
     9  H   -0.035285   0.133236  -0.036040   0.008902  -0.003825  -0.003529
    10  H   -0.047476   0.019615   0.038697  -0.010412   0.007435   0.002282
    11  O    0.315382  -0.033231  -0.030351   0.000828  -0.007277   0.005261
    12  H    0.110777  -0.125489   0.012011  -0.000367  -0.000294   0.000212
    13  O    0.076737   0.197243   0.030824  -0.001139   0.001831  -0.003515
    14  H    0.011782  -0.008589   0.000346   0.000029  -0.000009   0.000012
    15  C    0.088528  -0.058464   0.004548   0.000144  -0.000486   0.000383
    16  O    0.001652  -0.008655   0.003253   0.000569  -0.000778  -0.000103
    17  H    0.000955   0.002542   0.001153   0.000205   0.000076   0.000026
    18  H   -0.009179  -0.012219  -0.004432   0.000083  -0.000213  -0.000239
    19  H   -0.004061   0.004563   0.000272   0.000020   0.000000  -0.000011
    20  C   -0.218203   0.227159  -0.009553  -0.001432   0.003642   0.000068
    21  H   -0.014857   0.005599  -0.001484  -0.000176  -0.000032   0.000045
    22  N    0.173677  -0.109892   0.014450   0.000834   0.000045   0.000391
    23  C   -0.003237  -0.014767  -0.000073   0.000837  -0.001056  -0.001307
    24  H   -0.003704   0.003802  -0.000313   0.000006   0.000133  -0.000023
    25  O   -0.000742   0.000279   0.000248   0.000018   0.000015   0.000012
    26  H    0.000638  -0.001491  -0.000461  -0.000041  -0.000013  -0.000022
    27  O    0.046330  -0.084239   0.010771  -0.001751   0.007078  -0.000376
    28  O    0.013104  -0.005877   0.000432   0.000002   0.000012   0.000054
    29  Cu  -1.485846   1.170577  -0.160622   0.017677  -0.004271  -0.020876
    30  Cl   0.643580  -0.541033   0.023941  -0.001655  -0.000722   0.004245
    31  H   -0.003378   0.012123  -0.004606  -0.000800   0.000398   0.000550
    32  H   -0.001815   0.002144  -0.000738   0.000669  -0.001068  -0.000353
    33  H    0.007703  -0.016611  -0.001097   0.000272  -0.000094  -0.000151
    34  H    0.001538   0.002142   0.000265  -0.000015   0.000012   0.000018
               7          8          9         10         11         12
     1  C    1.422121  -0.104151  -0.035285  -0.047476   0.315382   0.110777
     2  C   -2.233110   0.509291   0.133236   0.019615  -0.033231  -0.125489
     3  C    0.007090  -0.094068  -0.036040   0.038697  -0.030351   0.012011
     4  H   -0.015932  -0.005836   0.008902  -0.010412   0.000828  -0.000367
     5  H   -0.035349   0.004300  -0.003825   0.007435  -0.007277  -0.000294
     6  H    0.038574  -0.017037  -0.003529   0.002282   0.005261   0.000212
     7  N    7.947074  -0.070664   0.144712   0.309212  -0.007079   0.013427
     8  H   -0.070664   0.432242   0.007157   0.001424  -0.008342  -0.000011
     9  H    0.144712   0.007157   0.405200  -0.049745  -0.000122   0.000105
    10  H    0.309212   0.001424  -0.049745   0.388875  -0.001121  -0.000351
    11  O   -0.007079  -0.008342  -0.000122  -0.001121   7.763311   0.277792
    12  H    0.013427  -0.000011   0.000105  -0.000351   0.277792   0.379358
    13  O   -0.034915  -0.013680  -0.006203   0.005918  -0.096126  -0.015454
    14  H    0.000826  -0.000072   0.000201  -0.000102  -0.000130   0.000670
    15  C    0.037918  -0.003623  -0.004338   0.002678  -0.001520   0.002847
    16  O   -0.035102  -0.000682  -0.011991  -0.000849  -0.000056   0.000415
    17  H   -0.005485  -0.001463   0.000752  -0.000262   0.000021   0.000217
    18  H   -0.000191   0.000505   0.002338  -0.001074  -0.000219  -0.005125
    19  H   -0.000881  -0.000054   0.000062  -0.000063   0.000066   0.000009
    20  C    0.073162  -0.003313  -0.027927   0.005292   0.008260  -0.004113
    21  H    0.003506  -0.000583  -0.001279   0.000948   0.000175  -0.000713
    22  N    0.047539  -0.007621   0.003373   0.003496  -0.002509   0.002318
    23  C   -0.157364   0.012817   0.048287  -0.015402  -0.003618   0.002138
    24  H    0.000158  -0.000041   0.000799  -0.000328   0.000083  -0.000052
    25  O   -0.003288  -0.000054   0.001533  -0.000435   0.000001  -0.000034
    26  H    0.000350   0.000380   0.001640  -0.000689  -0.000058   0.000018
    27  O    0.072613  -0.001687  -0.045314   0.004223  -0.000225   0.000309
    28  O   -0.001585  -0.001354  -0.000019   0.000214  -0.000167   0.000162
    29  Cu  -0.576344   0.095710   0.046280   0.013362   0.005537  -0.022465
    30  Cl   0.051313  -0.006839  -0.012150   0.045918  -0.004291   0.005389
    31  H   -0.002702   0.000037   0.004382   0.000696  -0.000051   0.000032
    32  H    0.001425   0.000148  -0.000847   0.000071  -0.000053   0.000006
    33  H    0.003302   0.000666   0.002286  -0.003083  -0.000097   0.000248
    34  H   -0.000060  -0.000291  -0.000149   0.000228   0.000006   0.000100
              13         14         15         16         17         18
     1  C    0.076737   0.011782   0.088528   0.001652   0.000955  -0.009179
     2  C    0.197243  -0.008589  -0.058464  -0.008655   0.002542  -0.012219
     3  C    0.030824   0.000346   0.004548   0.003253   0.001153  -0.004432
     4  H   -0.001139   0.000029   0.000144   0.000569   0.000205   0.000083
     5  H    0.001831  -0.000009  -0.000486  -0.000778   0.000076  -0.000213
     6  H   -0.003515   0.000012   0.000383  -0.000103   0.000026  -0.000239
     7  N   -0.034915   0.000826   0.037918  -0.035102  -0.005485  -0.000191
     8  H   -0.013680  -0.000072  -0.003623  -0.000682  -0.001463   0.000505
     9  H   -0.006203   0.000201  -0.004338  -0.011991   0.000752   0.002338
    10  H    0.005918  -0.000102   0.002678  -0.000849  -0.000262  -0.001074
    11  O   -0.096126  -0.000130  -0.001520  -0.000056   0.000021  -0.000219
    12  H   -0.015454   0.000670   0.002847   0.000415   0.000217  -0.005125
    13  O    8.143081  -0.000449   0.016789  -0.013494  -0.000204   0.006558
    14  H   -0.000449   0.517336   0.365708  -0.001381   0.001409  -0.046223
    15  C    0.016789   0.365708   6.617403  -0.016168   0.009322   0.236513
    16  O   -0.013494  -0.001381  -0.016168   8.000065   0.008286   0.008036
    17  H   -0.000204   0.001409   0.009322   0.008286   0.360439  -0.000221
    18  H    0.006558  -0.046223   0.236513   0.008036  -0.000221   0.591120
    19  H    0.000201  -0.017884   0.511051  -0.001305   0.000623  -0.051252
    20  C    0.050120  -0.004357   0.538634   0.352780  -0.015111  -0.128059
    21  H    0.000959   0.006132   0.030467  -0.009917  -0.047008  -0.011203
    22  N    0.037561  -0.014584   0.612017  -0.011341   0.370248  -0.053040
    23  C   -0.060726   0.020582  -2.066506  -0.123135  -0.030512   0.234743
    24  H    0.000862  -0.000646   0.004810  -0.007398  -0.001726   0.000263
    25  O    0.000097  -0.001347  -0.038982  -0.093632  -0.000366  -0.001061
    26  H    0.000674  -0.012715  -0.177207  -0.002324  -0.006355   0.026630
    27  O   -0.002148   0.000020   0.000410   0.010252  -0.000329   0.000194
    28  O    0.009247   0.005013  -0.005463   0.000244  -0.008649   0.003392
    29  Cu   0.010725  -0.008889  -0.251094   0.197886  -0.022429   0.020231
    30  Cl   0.006607   0.002579   0.016456  -0.002782   0.027988   0.005947
    31  H    0.000190   0.000087   0.000112   0.011328   0.001334  -0.000327
    32  H   -0.000053   0.000013   0.000870  -0.003325  -0.000083   0.000010
    33  H   -0.002007   0.001023  -0.001796   0.000458   0.000067   0.000316
    34  H    0.000899  -0.001740   0.003291  -0.000046   0.000729   0.000303
              19         20         21         22         23         24
     1  C   -0.004061  -0.218203  -0.014857   0.173677  -0.003237  -0.003704
     2  C    0.004563   0.227159   0.005599  -0.109892  -0.014767   0.003802
     3  C    0.000272  -0.009553  -0.001484   0.014450  -0.000073  -0.000313
     4  H    0.000020  -0.001432  -0.000176   0.000834   0.000837   0.000006
     5  H    0.000000   0.003642  -0.000032   0.000045  -0.001056   0.000133
     6  H   -0.000011   0.000068   0.000045   0.000391  -0.001307  -0.000023
     7  N   -0.000881   0.073162   0.003506   0.047539  -0.157364   0.000158
     8  H   -0.000054  -0.003313  -0.000583  -0.007621   0.012817  -0.000041
     9  H    0.000062  -0.027927  -0.001279   0.003373   0.048287   0.000799
    10  H   -0.000063   0.005292   0.000948   0.003496  -0.015402  -0.000328
    11  O    0.000066   0.008260   0.000175  -0.002509  -0.003618   0.000083
    12  H    0.000009  -0.004113  -0.000713   0.002318   0.002138  -0.000052
    13  O    0.000201   0.050120   0.000959   0.037561  -0.060726   0.000862
    14  H   -0.017884  -0.004357   0.006132  -0.014584   0.020582  -0.000646
    15  C    0.511051   0.538634   0.030467   0.612017  -2.066506   0.004810
    16  O   -0.001305   0.352780  -0.009917  -0.011341  -0.123135  -0.007398
    17  H    0.000623  -0.015111  -0.047008   0.370248  -0.030512  -0.001726
    18  H   -0.051252  -0.128059  -0.011203  -0.053040   0.234743   0.000263
    19  H    0.504244   0.037669   0.001774   0.044310  -0.202364  -0.000916
    20  C    0.037669   8.273085   0.020144   0.782324  -3.931291  -0.005058
    21  H    0.001774   0.020144   0.447992   0.196693  -0.091483   0.000569
    22  N    0.044310   0.782324   0.196693   7.774778  -1.951108   0.004065
    23  C   -0.202364  -3.931291  -0.091483  -1.951108  13.368771  -0.003020
    24  H   -0.000916  -0.005058   0.000569   0.004065  -0.003020   0.363399
    25  O    0.015698   0.462479   0.000721  -0.003354  -0.106904   0.298066
    26  H   -0.024079  -0.271520   0.001100  -0.214513   0.888157   0.002973
    27  O   -0.000099  -0.003094   0.000347   0.001114   0.002695   0.000712
    28  O   -0.001254   0.023885  -0.011809   0.122764  -0.080212   0.000178
    29  Cu  -0.007213  -0.570016   0.189243  -0.753255   0.709522  -0.012595
    30  Cl  -0.001018  -0.138465  -0.042034   0.189634   0.097249  -0.000755
    31  H   -0.000124   0.010838  -0.000502  -0.000948  -0.028823  -0.008828
    32  H   -0.000008  -0.001168   0.000060   0.000072   0.000989   0.000195
    33  H    0.000276  -0.005329   0.006433  -0.015461   0.022198   0.000077
    34  H    0.000048  -0.000364  -0.005898   0.006279   0.001696  -0.000008
              25         26         27         28         29         30
     1  C   -0.000742   0.000638   0.046330   0.013104  -1.485846   0.643580
     2  C    0.000279  -0.001491  -0.084239  -0.005877   1.170577  -0.541033
     3  C    0.000248  -0.000461   0.010771   0.000432  -0.160622   0.023941
     4  H    0.000018  -0.000041  -0.001751   0.000002   0.017677  -0.001655
     5  H    0.000015  -0.000013   0.007078   0.000012  -0.004271  -0.000722
     6  H    0.000012  -0.000022  -0.000376   0.000054  -0.020876   0.004245
     7  N   -0.003288   0.000350   0.072613  -0.001585  -0.576344   0.051313
     8  H   -0.000054   0.000380  -0.001687  -0.001354   0.095710  -0.006839
     9  H    0.001533   0.001640  -0.045314  -0.000019   0.046280  -0.012150
    10  H   -0.000435  -0.000689   0.004223   0.000214   0.013362   0.045918
    11  O    0.000001  -0.000058  -0.000225  -0.000167   0.005537  -0.004291
    12  H   -0.000034   0.000018   0.000309   0.000162  -0.022465   0.005389
    13  O    0.000097   0.000674  -0.002148   0.009247   0.010725   0.006607
    14  H   -0.001347  -0.012715   0.000020   0.005013  -0.008889   0.002579
    15  C   -0.038982  -0.177207   0.000410  -0.005463  -0.251094   0.016456
    16  O   -0.093632  -0.002324   0.010252   0.000244   0.197886  -0.002782
    17  H   -0.000366  -0.006355  -0.000329  -0.008649  -0.022429   0.027988
    18  H   -0.001061   0.026630   0.000194   0.003392   0.020231   0.005947
    19  H    0.015698  -0.024079  -0.000099  -0.001254  -0.007213  -0.001018
    20  C    0.462479  -0.271520  -0.003094   0.023885  -0.570016  -0.138465
    21  H    0.000721   0.001100   0.000347  -0.011809   0.189243  -0.042034
    22  N   -0.003354  -0.214513   0.001114   0.122764  -0.753255   0.189634
    23  C   -0.106904   0.888157   0.002695  -0.080212   0.709522   0.097249
    24  H    0.298066   0.002973   0.000712   0.000178  -0.012595  -0.000755
    25  O    7.678162  -0.006146   0.000178   0.000014  -0.015093  -0.000016
    26  H   -0.006146   0.469261   0.000361  -0.003261   0.028870   0.000298
    27  O    0.000178   0.000361   8.000215   0.000001  -0.030568  -0.001163
    28  O    0.000014  -0.003261   0.000001   7.987719  -0.078165   0.015728
    29  Cu  -0.015093   0.028870  -0.030568  -0.078165  30.889745  -0.771336
    30  Cl  -0.000016   0.000298  -0.001163   0.015728  -0.771336  18.129891
    31  H   -0.003836  -0.001429   0.297783  -0.000071   0.006008   0.001409
    32  H   -0.000142  -0.000023   0.305387   0.000002   0.004320   0.000105
    33  H    0.000046   0.001704   0.000044   0.321257   0.000463   0.035062
    34  H   -0.000024   0.000755  -0.000003   0.301603  -0.022389   0.007621
              31         32         33         34
     1  C   -0.003378  -0.001815   0.007703   0.001538
     2  C    0.012123   0.002144  -0.016611   0.002142
     3  C   -0.004606  -0.000738  -0.001097   0.000265
     4  H   -0.000800   0.000669   0.000272  -0.000015
     5  H    0.000398  -0.001068  -0.000094   0.000012
     6  H    0.000550  -0.000353  -0.000151   0.000018
     7  N   -0.002702   0.001425   0.003302  -0.000060
     8  H    0.000037   0.000148   0.000666  -0.000291
     9  H    0.004382  -0.000847   0.002286  -0.000149
    10  H    0.000696   0.000071  -0.003083   0.000228
    11  O   -0.000051  -0.000053  -0.000097   0.000006
    12  H    0.000032   0.000006   0.000248   0.000100
    13  O    0.000190  -0.000053  -0.002007   0.000899
    14  H    0.000087   0.000013   0.001023  -0.001740
    15  C    0.000112   0.000870  -0.001796   0.003291
    16  O    0.011328  -0.003325   0.000458  -0.000046
    17  H    0.001334  -0.000083   0.000067   0.000729
    18  H   -0.000327   0.000010   0.000316   0.000303
    19  H   -0.000124  -0.000008   0.000276   0.000048
    20  C    0.010838  -0.001168  -0.005329  -0.000364
    21  H   -0.000502   0.000060   0.006433  -0.005898
    22  N   -0.000948   0.000072  -0.015461   0.006279
    23  C   -0.028823   0.000989   0.022198   0.001696
    24  H   -0.008828   0.000195   0.000077  -0.000008
    25  O   -0.003836  -0.000142   0.000046  -0.000024
    26  H   -0.001429  -0.000023   0.001704   0.000755
    27  O    0.297783   0.305387   0.000044  -0.000003
    28  O   -0.000071   0.000002   0.321257   0.301603
    29  Cu   0.006008   0.004320   0.000463  -0.022389
    30  Cl   0.001409   0.000105   0.035062   0.007621
    31  H    0.402330  -0.011574  -0.000114   0.000013
    32  H   -0.011574   0.401299   0.000002   0.000000
    33  H   -0.000114   0.000002   0.405097  -0.022330
    34  H    0.000013   0.000000  -0.022330   0.403696
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.029171   0.028424  -0.044421   0.000655   0.002343  -0.001633
     2  C    0.028424  -0.054340   0.061318  -0.000940  -0.002379   0.004053
     3  C   -0.044421   0.061318  -0.011743   0.001123  -0.000446  -0.003913
     4  H    0.000655  -0.000940   0.001123  -0.000218  -0.000016   0.000194
     5  H    0.002343  -0.002379  -0.000446  -0.000016   0.000021   0.000187
     6  H   -0.001633   0.004053  -0.003913   0.000194   0.000187   0.000569
     7  N   -0.031328   0.029154  -0.016899   0.000691   0.000655  -0.000625
     8  H    0.005301  -0.006536   0.004927  -0.000311  -0.000156   0.000534
     9  H    0.005393  -0.006537   0.002899  -0.000328  -0.000051   0.000333
    10  H   -0.003547   0.004879  -0.001355   0.000120   0.000024  -0.000161
    11  O    0.005496  -0.005046   0.000204   0.000009  -0.000020  -0.000025
    12  H   -0.002127   0.002229  -0.001288   0.000013   0.000058  -0.000105
    13  O    0.012021  -0.010398   0.000608  -0.000022  -0.000019   0.000141
    14  H   -0.000168   0.000037  -0.000037   0.000000   0.000002  -0.000001
    15  C    0.006820  -0.005875  -0.000172  -0.000005   0.000036   0.000018
    16  O    0.010440  -0.011335   0.000181  -0.000025   0.000039   0.000038
    17  H   -0.000694   0.000654  -0.000126  -0.000001   0.000003  -0.000004
    18  H    0.002319  -0.001946   0.000153  -0.000001   0.000008   0.000018
    19  H   -0.000087   0.000129   0.000022  -0.000001  -0.000002   0.000001
    20  C   -0.019454   0.018404   0.000378   0.000058  -0.000159  -0.000101
    21  H    0.000429  -0.000201   0.000102   0.000004  -0.000003  -0.000002
    22  N   -0.022136   0.018076  -0.001419   0.000018  -0.000004  -0.000078
    23  C    0.003251  -0.001556   0.000842  -0.000060  -0.000012   0.000065
    24  H   -0.000050   0.000091   0.000022   0.000000  -0.000004   0.000000
    25  O    0.001085  -0.001030  -0.000016  -0.000001   0.000007   0.000002
    26  H   -0.000002   0.000058   0.000030   0.000000  -0.000002   0.000001
    27  O    0.000434  -0.000602   0.000182   0.000000   0.000004   0.000004
    28  O    0.000164  -0.000315  -0.000055   0.000001   0.000002  -0.000002
    29  Cu   0.029961  -0.019247   0.011987  -0.000934  -0.000321   0.001172
    30  Cl   0.034384  -0.038182  -0.003577   0.000040   0.000263   0.000070
    31  H   -0.000493   0.000672  -0.000666   0.000030   0.000054  -0.000026
    32  H   -0.000313   0.000382   0.000197  -0.000011  -0.000036   0.000002
    33  H   -0.003063   0.002673   0.000040   0.000001  -0.000008  -0.000012
    34  H    0.000289  -0.000262  -0.000005   0.000000   0.000001   0.000001
               7          8          9         10         11         12
     1  C   -0.031328   0.005301   0.005393  -0.003547   0.005496  -0.002127
     2  C    0.029154  -0.006536  -0.006537   0.004879  -0.005046   0.002229
     3  C   -0.016899   0.004927   0.002899  -0.001355   0.000204  -0.001288
     4  H    0.000691  -0.000311  -0.000328   0.000120   0.000009   0.000013
     5  H    0.000655  -0.000156  -0.000051   0.000024  -0.000020   0.000058
     6  H   -0.000625   0.000534   0.000333  -0.000161  -0.000025  -0.000105
     7  N    0.088485   0.004853   0.005797  -0.003072   0.000300  -0.000386
     8  H    0.004853  -0.001634  -0.000934   0.000542  -0.000187   0.000166
     9  H    0.005797  -0.000934  -0.004214   0.000920  -0.000023   0.000079
    10  H   -0.003072   0.000542   0.000920  -0.003489   0.000020  -0.000042
    11  O    0.000300  -0.000187  -0.000023   0.000020   0.000197   0.000423
    12  H   -0.000386   0.000166   0.000079  -0.000042   0.000423  -0.000383
    13  O   -0.002348  -0.000446  -0.000018   0.000159  -0.000501   0.000340
    14  H   -0.000024   0.000000   0.000003  -0.000003   0.000015  -0.000015
    15  C    0.000030  -0.000329  -0.000355   0.000091   0.000156   0.000193
    16  O   -0.002400  -0.000444  -0.001015   0.000205   0.000059   0.000128
    17  H   -0.000118   0.000023  -0.000010  -0.000042   0.000016  -0.000019
    18  H   -0.000056  -0.000086  -0.000055   0.000032  -0.000036   0.000144
    19  H    0.000092  -0.000002  -0.000016   0.000001  -0.000006  -0.000005
    20  C   -0.001219   0.001065   0.001266  -0.000568  -0.000002  -0.000321
    21  H   -0.000131   0.000060   0.000017   0.000032  -0.000024   0.000026
    22  N   -0.000096   0.000897   0.000903  -0.000783   0.000241  -0.000404
    23  C    0.004398  -0.000460  -0.000818   0.000535  -0.000307  -0.000071
    24  H   -0.000002   0.000005   0.000011  -0.000003  -0.000001   0.000000
    25  O    0.000030  -0.000031  -0.000084   0.000027   0.000003   0.000020
    26  H    0.000015   0.000006   0.000006   0.000005  -0.000006   0.000002
    27  O    0.000472  -0.000001   0.000224   0.000021   0.000001   0.000008
    28  O   -0.000095  -0.000036   0.000009  -0.000007   0.000012  -0.000001
    29  Cu   0.020054  -0.004018  -0.006067   0.001716  -0.001096   0.000887
    30  Cl  -0.014016  -0.002551  -0.000195  -0.000195   0.000128   0.000374
    31  H   -0.001091   0.000048   0.000307  -0.000093   0.000016  -0.000008
    32  H    0.000044   0.000006  -0.000078   0.000001  -0.000003  -0.000005
    33  H    0.000041   0.000286   0.000027  -0.000031  -0.000011  -0.000087
    34  H   -0.000010  -0.000029  -0.000004   0.000004   0.000002   0.000011
              13         14         15         16         17         18
     1  C    0.012021  -0.000168   0.006820   0.010440  -0.000694   0.002319
     2  C   -0.010398   0.000037  -0.005875  -0.011335   0.000654  -0.001946
     3  C    0.000608  -0.000037  -0.000172   0.000181  -0.000126   0.000153
     4  H   -0.000022   0.000000  -0.000005  -0.000025  -0.000001  -0.000001
     5  H   -0.000019   0.000002   0.000036   0.000039   0.000003   0.000008
     6  H    0.000141  -0.000001   0.000018   0.000038  -0.000004   0.000018
     7  N   -0.002348  -0.000024   0.000030  -0.002400  -0.000118  -0.000056
     8  H   -0.000446   0.000000  -0.000329  -0.000444   0.000023  -0.000086
     9  H   -0.000018   0.000003  -0.000355  -0.001015  -0.000010  -0.000055
    10  H    0.000159  -0.000003   0.000091   0.000205  -0.000042   0.000032
    11  O   -0.000501   0.000015   0.000156   0.000059   0.000016  -0.000036
    12  H    0.000340  -0.000015   0.000193   0.000128  -0.000019   0.000144
    13  O    0.005095   0.000040   0.000984   0.001404   0.000159  -0.000102
    14  H    0.000040  -0.000201   0.000331   0.000112  -0.000096   0.000220
    15  C    0.000984   0.000331   0.009016   0.003742  -0.000001   0.000498
    16  O    0.001404   0.000112   0.003742   0.055564   0.000189   0.000161
    17  H    0.000159  -0.000096  -0.000001   0.000189  -0.003203   0.000217
    18  H   -0.000102   0.000220   0.000498   0.000161   0.000217  -0.000514
    19  H    0.000008  -0.000011  -0.000523  -0.000153  -0.000054   0.000116
    20  C   -0.001304  -0.000230  -0.007298  -0.007201  -0.001228  -0.000652
    21  H   -0.000410   0.000169  -0.000755  -0.000326   0.000701  -0.000459
    22  N   -0.000381  -0.000838   0.003951  -0.007704  -0.003995   0.001856
    23  C   -0.000466  -0.000493  -0.013221  -0.006358   0.001507  -0.000025
    24  H   -0.000002   0.000005  -0.000158   0.000010   0.000004  -0.000039
    25  O    0.000049   0.000074   0.002117   0.001214   0.000106   0.000055
    26  H   -0.000083   0.000105  -0.002719  -0.000588   0.000351  -0.000387
    27  O   -0.000024   0.000002   0.000008  -0.000171   0.000014  -0.000019
    28  O    0.000098   0.000008   0.000259   0.000041  -0.000020   0.000085
    29  Cu  -0.004149   0.000871  -0.003823  -0.020502   0.001747  -0.002526
    30  Cl   0.003634   0.000176   0.005674   0.005265   0.000847   0.000680
    31  H    0.000076  -0.000001   0.000272   0.000522  -0.000020   0.000055
    32  H   -0.000001  -0.000001  -0.000048  -0.000046  -0.000002  -0.000003
    33  H   -0.000296  -0.000076  -0.000735  -0.000262  -0.000144  -0.000059
    34  H    0.000035   0.000009   0.000238   0.000033   0.000026   0.000020
              19         20         21         22         23         24
     1  C   -0.000087  -0.019454   0.000429  -0.022136   0.003251  -0.000050
     2  C    0.000129   0.018404  -0.000201   0.018076  -0.001556   0.000091
     3  C    0.000022   0.000378   0.000102  -0.001419   0.000842   0.000022
     4  H   -0.000001   0.000058   0.000004   0.000018  -0.000060   0.000000
     5  H   -0.000002  -0.000159  -0.000003  -0.000004  -0.000012  -0.000004
     6  H    0.000001  -0.000101  -0.000002  -0.000078   0.000065   0.000000
     7  N    0.000092  -0.001219  -0.000131  -0.000096   0.004398  -0.000002
     8  H   -0.000002   0.001065   0.000060   0.000897  -0.000460   0.000005
     9  H   -0.000016   0.001266   0.000017   0.000903  -0.000818   0.000011
    10  H    0.000001  -0.000568   0.000032  -0.000783   0.000535  -0.000003
    11  O   -0.000006  -0.000002  -0.000024   0.000241  -0.000307  -0.000001
    12  H   -0.000005  -0.000321   0.000026  -0.000404  -0.000071   0.000000
    13  O    0.000008  -0.001304  -0.000410  -0.000381  -0.000466  -0.000002
    14  H   -0.000011  -0.000230   0.000169  -0.000838  -0.000493   0.000005
    15  C   -0.000523  -0.007298  -0.000755   0.003951  -0.013221  -0.000158
    16  O   -0.000153  -0.007201  -0.000326  -0.007704  -0.006358   0.000010
    17  H   -0.000054  -0.001228   0.000701  -0.003995   0.001507   0.000004
    18  H    0.000116  -0.000652  -0.000459   0.001856  -0.000025  -0.000039
    19  H   -0.000122   0.000713   0.000065  -0.000117   0.000012   0.000027
    20  C    0.000713   0.021188   0.000601   0.002431   0.006573   0.000598
    21  H    0.000065   0.000601  -0.004154   0.003974   0.001173  -0.000003
    22  N   -0.000117   0.002431   0.003974   0.082880  -0.004209   0.000121
    23  C    0.000012   0.006573   0.001173  -0.004209   0.012312  -0.000061
    24  H    0.000027   0.000598  -0.000003   0.000121  -0.000061  -0.000141
    25  O   -0.000114  -0.003718  -0.000096   0.000488  -0.003457  -0.000017
    26  H    0.000216   0.002219  -0.000227   0.000198   0.003805   0.000023
    27  O    0.000002   0.000382  -0.000004   0.000144  -0.000202  -0.000005
    28  O   -0.000009  -0.000403   0.000356  -0.000644   0.000161   0.000000
    29  Cu   0.000025   0.009509  -0.003513   0.015401  -0.002972  -0.000300
    30  Cl  -0.000127  -0.016536  -0.001583  -0.021173   0.002226  -0.000073
    31  H   -0.000004  -0.001529  -0.000002  -0.000459   0.000455  -0.000022
    32  H    0.000000   0.000235   0.000003   0.000009  -0.000002   0.000011
    33  H    0.000034   0.001046   0.000348  -0.000197   0.000242   0.000005
    34  H   -0.000008  -0.000211  -0.000086   0.000020  -0.000098  -0.000001
              25         26         27         28         29         30
     1  C    0.001085  -0.000002   0.000434   0.000164   0.029961   0.034384
     2  C   -0.001030   0.000058  -0.000602  -0.000315  -0.019247  -0.038182
     3  C   -0.000016   0.000030   0.000182  -0.000055   0.011987  -0.003577
     4  H   -0.000001   0.000000   0.000000   0.000001  -0.000934   0.000040
     5  H    0.000007  -0.000002   0.000004   0.000002  -0.000321   0.000263
     6  H    0.000002   0.000001   0.000004  -0.000002   0.001172   0.000070
     7  N    0.000030   0.000015   0.000472  -0.000095   0.020054  -0.014016
     8  H   -0.000031   0.000006  -0.000001  -0.000036  -0.004018  -0.002551
     9  H   -0.000084   0.000006   0.000224   0.000009  -0.006067  -0.000195
    10  H    0.000027   0.000005   0.000021  -0.000007   0.001716  -0.000195
    11  O    0.000003  -0.000006   0.000001   0.000012  -0.001096   0.000128
    12  H    0.000020   0.000002   0.000008  -0.000001   0.000887   0.000374
    13  O    0.000049  -0.000083  -0.000024   0.000098  -0.004149   0.003634
    14  H    0.000074   0.000105   0.000002   0.000008   0.000871   0.000176
    15  C    0.002117  -0.002719   0.000008   0.000259  -0.003823   0.005674
    16  O    0.001214  -0.000588  -0.000171   0.000041  -0.020502   0.005265
    17  H    0.000106   0.000351   0.000014  -0.000020   0.001747   0.000847
    18  H    0.000055  -0.000387  -0.000019   0.000085  -0.002526   0.000680
    19  H   -0.000114   0.000216   0.000002  -0.000009   0.000025  -0.000127
    20  C   -0.003718   0.002219   0.000382  -0.000403   0.009509  -0.016536
    21  H   -0.000096  -0.000227  -0.000004   0.000356  -0.003513  -0.001583
    22  N    0.000488   0.000198   0.000144  -0.000644   0.015401  -0.021173
    23  C   -0.003457   0.003805  -0.000202   0.000161  -0.002972   0.002226
    24  H   -0.000017   0.000023  -0.000005   0.000000  -0.000300  -0.000073
    25  O    0.003041  -0.000626  -0.000013   0.000004   0.000360   0.000335
    26  H   -0.000626   0.001628  -0.000008  -0.000001  -0.002125  -0.000469
    27  O   -0.000013  -0.000008  -0.000341   0.000000  -0.000451  -0.000171
    28  O    0.000004  -0.000001   0.000000  -0.000474  -0.001729   0.002596
    29  Cu   0.000360  -0.002125  -0.000451  -0.001729   0.809464  -0.066145
    30  Cl   0.000335  -0.000469  -0.000171   0.002596  -0.066145   0.181623
    31  H    0.000231  -0.000009   0.000171   0.000001   0.001292   0.000309
    32  H   -0.000031   0.000004   0.000030   0.000000  -0.000291  -0.000047
    33  H   -0.000031   0.000103   0.000004  -0.000464   0.006327  -0.005734
    34  H    0.000006  -0.000032   0.000000   0.000269  -0.000690   0.000666
              31         32         33         34
     1  C   -0.000493  -0.000313  -0.003063   0.000289
     2  C    0.000672   0.000382   0.002673  -0.000262
     3  C   -0.000666   0.000197   0.000040  -0.000005
     4  H    0.000030  -0.000011   0.000001   0.000000
     5  H    0.000054  -0.000036  -0.000008   0.000001
     6  H   -0.000026   0.000002  -0.000012   0.000001
     7  N   -0.001091   0.000044   0.000041  -0.000010
     8  H    0.000048   0.000006   0.000286  -0.000029
     9  H    0.000307  -0.000078   0.000027  -0.000004
    10  H   -0.000093   0.000001  -0.000031   0.000004
    11  O    0.000016  -0.000003  -0.000011   0.000002
    12  H   -0.000008  -0.000005  -0.000087   0.000011
    13  O    0.000076  -0.000001  -0.000296   0.000035
    14  H   -0.000001  -0.000001  -0.000076   0.000009
    15  C    0.000272  -0.000048  -0.000735   0.000238
    16  O    0.000522  -0.000046  -0.000262   0.000033
    17  H   -0.000020  -0.000002  -0.000144   0.000026
    18  H    0.000055  -0.000003  -0.000059   0.000020
    19  H   -0.000004   0.000000   0.000034  -0.000008
    20  C   -0.001529   0.000235   0.001046  -0.000211
    21  H   -0.000002   0.000003   0.000348  -0.000086
    22  N   -0.000459   0.000009  -0.000197   0.000020
    23  C    0.000455  -0.000002   0.000242  -0.000098
    24  H   -0.000022   0.000011   0.000005  -0.000001
    25  O    0.000231  -0.000031  -0.000031   0.000006
    26  H   -0.000009   0.000004   0.000103  -0.000032
    27  O    0.000171   0.000030   0.000004   0.000000
    28  O    0.000001   0.000000  -0.000464   0.000269
    29  Cu   0.001292  -0.000291   0.006327  -0.000690
    30  Cl   0.000309  -0.000047  -0.005734   0.000666
    31  H   -0.000192  -0.000079  -0.000016   0.000002
    32  H   -0.000079   0.000034   0.000002   0.000000
    33  H   -0.000016   0.000002   0.001238  -0.000381
    34  H    0.000002   0.000000  -0.000381  -0.000021
 Mulliken charges and spin densities:
               1          2
     1  C    0.491868  -0.009478
     2  C   -0.548087   0.004507
     3  C   -0.641778  -0.000926
     4  H    0.188863   0.000084
     5  H    0.188578   0.000064
     6  H    0.184899   0.000714
     7  N    0.005729   0.081194
     8  H    0.276789   0.000529
     9  H    0.427518  -0.002609
    10  H    0.280811  -0.004056
    11  O   -0.180083   0.000003
    12  H    0.365909  -0.000168
    13  O   -0.347012   0.003883
    14  H    0.185349  -0.000018
    15  C   -0.475251  -0.001586
    16  O   -0.250762   0.020816
    17  H    0.353808  -0.003214
    18  H    0.187095  -0.000329
    19  H    0.191700   0.000107
    20  C    0.468831   0.004529
    21  H    0.326068  -0.003919
    22  N   -0.250356   0.066971
    23  C   -0.537772   0.002710
    24  H    0.364261   0.000048
    25  O   -0.182112  -0.000013
    26  H    0.298539   0.001489
    27  O   -0.590041   0.000095
    28  O   -0.607143  -0.000186
    29  Cu   0.407312   0.769875
    30  Cl  -0.786702   0.068515
    31  H    0.318463  -0.000195
    32  H    0.303462  -0.000037
    33  H    0.259173   0.000809
    34  H    0.322076  -0.000207
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.491868  -0.009478
     2  C   -0.271297   0.005036
     3  C   -0.079439  -0.000064
     7  N    0.714058   0.074529
    11  O    0.185826  -0.000165
    13  O   -0.347012   0.003883
    15  C    0.088893  -0.001825
    16  O   -0.250762   0.020816
    20  C    0.468831   0.004529
    22  N    0.429520   0.059837
    23  C   -0.239233   0.004200
    25  O    0.182149   0.000036
    27  O    0.031883  -0.000137
    28  O   -0.025894   0.000416
    29  Cu   0.407312   0.769875
    30  Cl  -0.786702   0.068515
 APT charges:
               1
     1  C    1.579168
     2  C    0.295289
     3  C    0.035643
     4  H    0.006676
     5  H    0.001262
     6  H    0.017570
     7  N   -0.757983
     8  H    0.028976
     9  H    0.386610
    10  H    0.247486
    11  O   -0.963755
    12  H    0.419096
    13  O   -1.200829
    14  H    0.012592
    15  C    0.030663
    16  O   -1.243739
    17  H    0.237978
    18  H    0.035137
    19  H    0.028929
    20  C    1.619770
    21  H    0.389162
    22  N   -0.741745
    23  C    0.277313
    24  H    0.429901
    25  O   -0.971044
    26  H    0.002802
    27  O   -0.810405
    28  O   -0.822955
    29  Cu   1.791296
    30  Cl  -0.940985
    31  H    0.433643
    32  H    0.351266
    33  H    0.446583
    34  H    0.348626
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.579168
     2  C    0.324265
     3  C    0.061151
     7  N   -0.123887
    11  O   -0.544659
    13  O   -1.200829
    15  C    0.107322
    16  O   -1.243739
    20  C    1.619770
    22  N   -0.114605
    23  C    0.280116
    25  O   -0.541143
    27  O   -0.025495
    28  O   -0.027746
    29  Cu   1.791296
    30  Cl  -0.940985
 Electronic spatial extent (au):  <R**2>=           4880.9354
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.7190    Y=             -7.8239    Z=             -3.5239  Tot=              9.0013
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -67.4609   YY=            -83.3137   ZZ=           -104.6440
   XY=              4.6277   XZ=              5.4835   YZ=             -5.4012
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             17.6787   YY=              1.8258   ZZ=            -19.5045
   XY=              4.6277   XZ=              5.4835   YZ=             -5.4012
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             24.7376  YYY=            -90.8492  ZZZ=            -40.4660  XYY=             44.8415
  XXY=              5.9179  XXZ=              8.7127  XZZ=             -2.5305  YZZ=             -8.0417
  YYZ=            -25.2343  XYZ=             -0.9434
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2562.7252 YYYY=          -1293.8703 ZZZZ=           -884.3928 XXXY=            115.7416
 XXXZ=            -21.4487 YYYX=            188.0761 YYYZ=            -71.7885 ZZZX=             80.2981
 ZZZY=            -61.2224 XXYY=           -650.8055 XXZZ=           -609.7558 YYZZ=           -599.7257
 XXYZ=            -12.2552 YYXZ=             28.4202 ZZXY=            -26.6174
 N-N= 1.954443457723D+03 E-N=-1.078304598087D+04  KE= 2.896625188171D+03
  Exact polarizability: 191.371  -2.034 175.295  -5.956   4.326 163.557
 Approx polarizability: 164.764  -2.273 152.535  -4.475   2.953 145.449
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00012      -0.13445      -0.04798      -0.04485
     2  C(13)             -0.00245      -2.74909      -0.98094      -0.91700
     3  C(13)              0.00211       2.36886       0.84527       0.79017
     4  H(1)               0.00005       0.21867       0.07803       0.07294
     5  H(1)              -0.00003      -0.15106      -0.05390      -0.05039
     6  H(1)               0.00035       1.57800       0.56307       0.52637
     7  N(14)              0.06674      21.56549       7.69510       7.19347
     8  H(1)               0.00005       0.21283       0.07594       0.07099
     9  H(1)              -0.00085      -3.78667      -1.35118      -1.26310
    10  H(1)              -0.00150      -6.72670      -2.40025      -2.24379
    11  O(17)             -0.00039       0.23747       0.08473       0.07921
    12  H(1)               0.00002       0.10127       0.03614       0.03378
    13  O(17)              0.00591      -3.57965      -1.27731      -1.19404
    14  H(1)               0.00002       0.08304       0.02963       0.02770
    15  C(13)             -0.00008      -0.08656      -0.03089      -0.02887
    16  O(17)              0.04824     -29.24398     -10.43498      -9.75474
    17  H(1)              -0.00144      -6.45068      -2.30176      -2.15172
    18  H(1)              -0.00003      -0.12041      -0.04297      -0.04016
    19  H(1)               0.00004       0.16082       0.05738       0.05364
    20  C(13)             -0.00197      -2.21965      -0.79203      -0.74040
    21  H(1)              -0.00142      -6.33115      -2.25911      -2.11184
    22  N(14)              0.06520      21.06723       7.51731       7.02727
    23  C(13)             -0.00225      -2.52918      -0.90247      -0.84364
    24  H(1)               0.00000      -0.00318      -0.00114      -0.00106
    25  O(17)             -0.00006       0.03724       0.01329       0.01242
    26  H(1)               0.00074       3.31127       1.18154       1.10452
    27  O(17)             -0.00041       0.24584       0.08772       0.08200
    28  O(17)             -0.00056       0.34183       0.12197       0.11402
    29  Cu(63)            -0.20742    -246.02691     -87.78852     -82.06574
    30  Cl(35)             0.05582      24.47624       8.73373       8.16439
    31  H(1)               0.00000      -0.00239      -0.00085      -0.00080
    32  H(1)              -0.00001      -0.03957      -0.01412      -0.01320
    33  H(1)               0.00001       0.06106       0.02179       0.02037
    34  H(1)              -0.00001      -0.04632      -0.01653      -0.01545
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.002379     -0.007425      0.005045
     2   Atom        0.008429     -0.006002     -0.002427
     3   Atom        0.004539     -0.002653     -0.001886
     4   Atom        0.003231     -0.001662     -0.001569
     5   Atom        0.001814     -0.000644     -0.001170
     6   Atom        0.001726     -0.001120     -0.000606
     7   Atom        0.141305     -0.058775     -0.082530
     8   Atom        0.005803     -0.002180     -0.003623
     9   Atom        0.004970      0.008773     -0.013743
    10   Atom        0.010168     -0.011281      0.001113
    11   Atom        0.002031     -0.003173      0.001142
    12   Atom       -0.000600     -0.001520      0.002120
    13   Atom       -0.011022     -0.017152      0.028174
    14   Atom        0.001148     -0.001938      0.000790
    15   Atom        0.001006     -0.002425      0.001419
    16   Atom       -0.051396      0.116243     -0.064847
    17   Atom        0.013756     -0.012188     -0.001568
    18   Atom       -0.001079     -0.003286      0.004365
    19   Atom        0.000506     -0.001027      0.000521
    20   Atom        0.004096      0.005524     -0.009620
    21   Atom        0.006270      0.001394     -0.007664
    22   Atom        0.153233     -0.075417     -0.077815
    23   Atom        0.005161      0.000650     -0.005812
    24   Atom       -0.000845      0.002839     -0.001994
    25   Atom        0.003667      0.000342     -0.004009
    26   Atom        0.004586     -0.001654     -0.002932
    27   Atom       -0.000394      0.003018     -0.002624
    28   Atom       -0.000829      0.002269     -0.001440
    29   Atom        2.954603      0.207727     -3.162331
    30   Atom       -0.236312      0.357198     -0.120886
    31   Atom       -0.002279      0.005660     -0.003381
    32   Atom       -0.000516      0.001998     -0.001482
    33   Atom       -0.002368      0.004954     -0.002586
    34   Atom       -0.000396      0.001366     -0.000970
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000310      0.005882     -0.001048
     2   Atom       -0.000241      0.005991     -0.000399
     3   Atom        0.002166      0.002972      0.000992
     4   Atom        0.000803      0.000016     -0.000031
     5   Atom        0.001840      0.001531      0.000901
     6   Atom        0.000137      0.001365     -0.000052
     7   Atom        0.077526     -0.025398     -0.008039
     8   Atom       -0.003689      0.002677     -0.001260
     9   Atom        0.011044     -0.002623     -0.001986
    10   Atom        0.001476     -0.013958      0.003599
    11   Atom       -0.000571      0.002733     -0.000668
    12   Atom       -0.000170      0.001787     -0.000373
    13   Atom       -0.003604      0.021223     -0.007465
    14   Atom        0.000248     -0.002828     -0.000209
    15   Atom       -0.000825     -0.003807      0.001400
    16   Atom       -0.070058     -0.004448      0.024037
    17   Atom        0.005888      0.009740      0.003456
    18   Atom       -0.000591     -0.004075      0.001276
    19   Atom       -0.001000     -0.002001      0.001029
    20   Atom       -0.004395     -0.007467      0.000541
    21   Atom        0.010390     -0.007601     -0.009106
    22   Atom        0.038654     -0.028644     -0.005093
    23   Atom       -0.006022     -0.005312      0.003059
    24   Atom       -0.001908     -0.000448      0.000856
    25   Atom       -0.005992     -0.008346      0.004015
    26   Atom       -0.002299     -0.000948      0.000653
    27   Atom        0.002255     -0.000559     -0.000542
    28   Atom        0.002794     -0.001344     -0.002429
    29   Atom        0.932140     -1.250446      0.965921
    30   Atom       -0.087430     -0.039585      0.275958
    31   Atom        0.002221     -0.000337     -0.000731
    32   Atom        0.001634     -0.000047     -0.000025
    33   Atom        0.002808     -0.001251     -0.002367
    34   Atom        0.001620     -0.000768     -0.001134
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0075    -1.009    -0.360    -0.336 -0.0253  0.9952  0.0949
     1 C(13)  Bbb    -0.0023    -0.307    -0.109    -0.102  0.7830  0.0787 -0.6170
              Bcc     0.0098     1.316     0.469     0.439  0.6215 -0.0587  0.7812
 
              Baa    -0.0061    -0.816    -0.291    -0.272 -0.0852  0.9657  0.2452
     2 C(13)  Bbb    -0.0050    -0.672    -0.240    -0.224 -0.3971 -0.2586  0.8806
              Bcc     0.0111     1.489     0.531     0.497  0.9138 -0.0223  0.4056
 
              Baa    -0.0033    -0.448    -0.160    -0.150 -0.0679  0.8833 -0.4638
     3 C(13)  Bbb    -0.0030    -0.402    -0.143    -0.134 -0.4331  0.3927  0.8113
              Bcc     0.0063     0.850     0.303     0.283  0.8988  0.2559  0.3559
 
              Baa    -0.0018    -0.958    -0.342    -0.320 -0.1565  0.9768  0.1460
     4 H(1)   Bbb    -0.0016    -0.835    -0.298    -0.278  0.0209 -0.1445  0.9893
              Bcc     0.0034     1.792     0.640     0.598  0.9875  0.1579  0.0021
 
              Baa    -0.0019    -0.996    -0.355    -0.332 -0.1723 -0.4029  0.8989
     5 H(1)   Bbb    -0.0016    -0.858    -0.306    -0.286 -0.5437  0.7998  0.2543
              Bcc     0.0035     1.854     0.662     0.619  0.8214  0.4449  0.3569
 
              Baa    -0.0013    -0.693    -0.247    -0.231 -0.3723  0.5137  0.7730
     6 H(1)   Bbb    -0.0011    -0.566    -0.202    -0.189  0.1917  0.8575 -0.4775
              Bcc     0.0024     1.258     0.449     0.420  0.9081  0.0296  0.4177
 
              Baa    -0.0859    -3.314    -1.183    -1.105  0.2966 -0.6358  0.7126
     7 N(14)  Bbb    -0.0847    -3.267    -1.166    -1.090 -0.1627  0.7016  0.6938
              Bcc     0.1706     6.581     2.348     2.195  0.9410  0.3217 -0.1046
 
              Baa    -0.0044    -2.358    -0.841    -0.787 -0.1366  0.3053  0.9424
     8 H(1)   Bbb    -0.0036    -1.909    -0.681    -0.637  0.4117  0.8828 -0.2263
              Bcc     0.0080     4.267     1.523     1.423  0.9010 -0.3571  0.2463
 
              Baa    -0.0141    -7.532    -2.688    -2.512  0.1200  0.0282  0.9924
     9 H(1)   Bbb    -0.0043    -2.285    -0.815    -0.762  0.7559 -0.6506 -0.0730
              Bcc     0.0184     9.817     3.503     3.275  0.6436  0.7589 -0.0994
 
              Baa    -0.0141    -7.531    -2.687    -2.512 -0.3334  0.8023 -0.4952
    10 H(1)   Bbb    -0.0062    -3.322    -1.185    -1.108  0.4886  0.5962  0.6370
              Bcc     0.0203    10.853     3.873     3.620  0.8063 -0.0296 -0.5908
 
              Baa    -0.0033     0.237     0.085     0.079  0.0434  0.9915  0.1228
    11 O(17)  Bbb    -0.0012     0.085     0.030     0.028 -0.6542 -0.0647  0.7536
              Bcc     0.0045    -0.322    -0.115    -0.108  0.7551 -0.1131  0.6458
 
              Baa    -0.0016    -0.832    -0.297    -0.278 -0.1206  0.9801  0.1580
    12 H(1)   Bbb    -0.0015    -0.791    -0.282    -0.264  0.8889  0.1774 -0.4224
              Bcc     0.0030     1.623     0.579     0.541  0.4420 -0.0895  0.8926
 
              Baa    -0.0204     1.473     0.526     0.491  0.9141  0.1508 -0.3765
    13 O(17)  Bbb    -0.0183     1.327     0.473     0.443 -0.0814  0.9776  0.1940
              Bcc     0.0387    -2.800    -0.999    -0.934  0.3973 -0.1467  0.9059
 
              Baa    -0.0020    -1.046    -0.373    -0.349 -0.1631  0.9822 -0.0931
    14 H(1)   Bbb    -0.0019    -0.993    -0.354    -0.331  0.6658  0.1792  0.7243
              Bcc     0.0038     2.039     0.728     0.680  0.7281  0.0561 -0.6832
 
              Baa    -0.0030    -0.408    -0.145    -0.136 -0.3555  0.7610 -0.5426
    15 C(13)  Bbb    -0.0023    -0.310    -0.111    -0.103  0.6547  0.6171  0.4366
              Bcc     0.0053     0.718     0.256     0.239 -0.6671  0.2001  0.7176
 
              Baa    -0.0783     5.666     2.022     1.890  0.8676  0.3554 -0.3479
    16 O(17)  Bbb    -0.0661     4.785     1.708     1.596  0.3658  0.0179  0.9305
              Bcc     0.1444   -10.452    -3.729    -3.486 -0.3369  0.9345  0.1145
 
              Baa    -0.0137    -7.292    -2.602    -2.432 -0.1548  0.9759 -0.1541
    17 H(1)   Bbb    -0.0063    -3.341    -1.192    -1.114 -0.4527  0.0686  0.8890
              Bcc     0.0199    10.633     3.794     3.547  0.8781  0.2074  0.4312
 
              Baa    -0.0035    -1.872    -0.668    -0.624 -0.2040  0.9442 -0.2586
    18 H(1)   Bbb    -0.0032    -1.725    -0.615    -0.575  0.8610  0.2988  0.4116
              Bcc     0.0067     3.596     1.283     1.200 -0.4659  0.1387  0.8739
 
              Baa    -0.0015    -0.822    -0.293    -0.274  0.0092  0.8983 -0.4394
    19 H(1)   Bbb    -0.0015    -0.791    -0.282    -0.264  0.7474  0.2857  0.5998
              Bcc     0.0030     1.613     0.575     0.538 -0.6643  0.3339  0.6687
 
              Baa    -0.0130    -1.743    -0.622    -0.582  0.4149  0.0720  0.9070
    20 C(13)  Bbb     0.0022     0.292     0.104     0.097  0.5510  0.7734 -0.3134
              Bcc     0.0108     1.452     0.518     0.484  0.7241 -0.6298 -0.2812
 
              Baa    -0.0134    -7.144    -2.549    -2.383  0.0849  0.4786  0.8739
    21 H(1)   Bbb    -0.0061    -3.264    -1.165    -1.089  0.7123 -0.6425  0.2826
              Bcc     0.0195    10.409     3.714     3.472  0.6967  0.5985 -0.3955
 
              Baa    -0.0820    -3.162    -1.128    -1.055 -0.0830  0.8679  0.4897
    22 N(14)  Bbb    -0.0811    -3.128    -1.116    -1.044  0.1830 -0.4698  0.8636
              Bcc     0.1631     6.291     2.245     2.098  0.9796  0.1613 -0.1199
 
              Baa    -0.0080    -1.076    -0.384    -0.359  0.3322 -0.1002  0.9379
    23 C(13)  Bbb    -0.0035    -0.466    -0.166    -0.156  0.5284  0.8434 -0.0970
              Bcc     0.0115     1.542     0.550     0.514  0.7813 -0.5278 -0.3331
 
              Baa    -0.0022    -1.155    -0.412    -0.385  0.1996 -0.0909  0.9757
    24 H(1)   Bbb    -0.0016    -0.877    -0.313    -0.292  0.8999  0.4109 -0.1458
              Bcc     0.0038     2.032     0.725     0.678 -0.3877  0.9071  0.1638
 
              Baa    -0.0094     0.677     0.242     0.226  0.5323 -0.0215  0.8463
    25 O(17)  Bbb    -0.0037     0.270     0.096     0.090  0.4268  0.8702 -0.2463
              Bcc     0.0131    -0.947    -0.338    -0.316  0.7311 -0.4923 -0.4724
 
              Baa    -0.0032    -1.711    -0.611    -0.571 -0.0040 -0.3928  0.9196
    26 H(1)   Bbb    -0.0023    -1.216    -0.434    -0.406  0.3405  0.8641  0.3706
              Bcc     0.0055     2.927     1.044     0.976  0.9402 -0.3146 -0.1303
 
              Baa    -0.0028     0.199     0.071     0.067  0.2283  0.0023  0.9736
    27 O(17)  Bbb    -0.0015     0.106     0.038     0.035  0.8649 -0.4597 -0.2017
              Bcc     0.0042    -0.305    -0.109    -0.102  0.4471  0.8881 -0.1069
 
              Baa    -0.0026     0.192     0.068     0.064 -0.1384  0.5009  0.8543
    28 O(17)  Bbb    -0.0024     0.177     0.063     0.059  0.8751 -0.3421  0.3424
              Bcc     0.0051    -0.369    -0.132    -0.123  0.4638  0.7950 -0.3910
 
              Baa    -3.7368  -529.057  -188.781  -176.474  0.2139 -0.2797  0.9360
    29 Cu(63) Bbb     0.3586    50.767    18.115    16.934 -0.1803  0.9304  0.3193
              Bcc     3.3782   478.291   170.666   159.541  0.9601  0.2370 -0.1485
 
              Baa    -0.2489   -13.029    -4.649    -4.346  0.9793  0.1817 -0.0889
    30 Cl(35) Bbb    -0.2469   -12.922    -4.611    -4.310  0.1550 -0.3918  0.9069
              Bcc     0.4958    25.951     9.260     8.656 -0.1300  0.9019  0.4119
 
              Baa    -0.0035    -1.856    -0.662    -0.619  0.2356  0.0204  0.9716
    31 H(1)   Bbb    -0.0028    -1.508    -0.538    -0.503  0.9384 -0.2647 -0.2219
              Bcc     0.0063     3.364     1.200     1.122  0.2527  0.9641 -0.0815
 
              Baa    -0.0015    -0.794    -0.283    -0.265  0.1693 -0.0722  0.9829
    32 H(1)   Bbb    -0.0013    -0.701    -0.250    -0.234  0.8810 -0.4359 -0.1837
              Bcc     0.0028     1.496     0.534     0.499  0.4418  0.8971 -0.0102
 
              Baa    -0.0037    -1.996    -0.712    -0.666  0.7226 -0.0456  0.6898
    33 H(1)   Bbb    -0.0029    -1.560    -0.557    -0.520 -0.6128  0.4196  0.6696
              Bcc     0.0067     3.556     1.269     1.186  0.3200  0.9066 -0.2752
 
              Baa    -0.0015    -0.802    -0.286    -0.268  0.5530  0.0170  0.8330
    34 H(1)   Bbb    -0.0013    -0.704    -0.251    -0.235  0.6766 -0.5927 -0.4370
              Bcc     0.0028     1.506     0.537     0.502  0.4863  0.8052 -0.3393
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jun  2 03:55:31 2021, MaxMem=  4294967296 cpu:        18.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.06973593D+00-3.07815260D+00-1.38639566D+00
 Polarizability= 1.91371268D+02-2.03435001D+00 1.75295389D+02
                -5.95641049D+00 4.32637581D+00 1.63556924D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.8680   -4.1944    0.0039    0.0054    0.0059   14.8029
 Low frequencies ---   26.7686   33.4015   35.0382
 Diagonal vibrational polarizability:
      367.8207758     468.7824524     621.7687405
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     26.4563                33.1106                34.8268
 Red. masses --      5.1802                 4.7427                 7.2684
 Frc consts  --      0.0021                 0.0031                 0.0052
 IR Inten    --      4.6535                 0.7364                12.3727
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.04  -0.05     0.00   0.14   0.04     0.06   0.03  -0.05
     2   6    -0.02  -0.06  -0.08    -0.02  -0.06   0.01     0.02   0.05  -0.07
     3   6     0.06  -0.19  -0.11     0.09  -0.23  -0.11     0.01   0.08  -0.11
     4   1     0.02  -0.21  -0.13     0.06  -0.39  -0.13    -0.02   0.09  -0.12
     5   1     0.17  -0.18  -0.06     0.26  -0.17  -0.20     0.00   0.07  -0.09
     6   1     0.05  -0.28  -0.15     0.06  -0.24  -0.09     0.04   0.08  -0.13
     7   7    -0.02   0.05  -0.02     0.00  -0.04   0.00    -0.02   0.04  -0.05
     8   1    -0.13  -0.08  -0.14    -0.17  -0.11   0.08     0.03   0.06  -0.08
     9   1    -0.01   0.06   0.08     0.02  -0.04   0.00    -0.03   0.04  -0.04
    10   1    -0.03   0.14  -0.06     0.00  -0.05   0.00    -0.03   0.05  -0.06
    11   8     0.04  -0.11  -0.08     0.00   0.32   0.06     0.10   0.04  -0.07
    12   1     0.06  -0.09  -0.06     0.00   0.44   0.08     0.12   0.02  -0.05
    13   8     0.02   0.03  -0.01    -0.01   0.13   0.03     0.06   0.01  -0.01
    14   1    -0.04   0.00  -0.05     0.00  -0.03   0.01    -0.07  -0.10  -0.13
    15   6    -0.05   0.01  -0.05     0.00  -0.02   0.01    -0.05  -0.10  -0.06
    16   8    -0.05   0.02  -0.04    -0.01  -0.01   0.01     0.02   0.00   0.06
    17   1     0.00  -0.04  -0.03     0.01  -0.01   0.01     0.00   0.10  -0.13
    18   1    -0.05   0.03  -0.04     0.00  -0.02   0.01    -0.06  -0.14  -0.05
    19   1    -0.07   0.01  -0.07    -0.01  -0.03   0.01    -0.05  -0.12  -0.02
    20   6    -0.06   0.00  -0.06     0.00  -0.02   0.02     0.02   0.00   0.05
    21   1     0.02   0.00  -0.01     0.00  -0.02   0.00    -0.08  -0.01  -0.17
    22   7    -0.01  -0.01  -0.03     0.00  -0.02   0.01    -0.03   0.02  -0.10
    23   6    -0.04  -0.01  -0.06     0.00  -0.02   0.01    -0.02   0.00  -0.05
    24   1    -0.11   0.00  -0.10     0.00  -0.02   0.03     0.06   0.00   0.17
    25   8    -0.09  -0.01  -0.10     0.00  -0.02   0.03     0.04   0.00   0.11
    26   1    -0.04  -0.04  -0.07     0.00  -0.02   0.01    -0.01   0.04  -0.06
    27   8     0.01   0.08   0.28     0.03  -0.03   0.12     0.00   0.05   0.02
    28   8     0.09   0.09   0.17    -0.02  -0.08  -0.11    -0.36  -0.03  -0.18
    29  29    -0.01   0.03  -0.02     0.00  -0.02   0.01    -0.01   0.01  -0.01
    30  17     0.06  -0.01   0.09    -0.03   0.01  -0.06     0.10  -0.09   0.23
    31   1    -0.02   0.04   0.19     0.02  -0.04   0.10     0.02   0.06   0.07
    32   1    -0.04   0.03   0.42     0.02  -0.06   0.17     0.04   0.03   0.04
    33   1     0.10   0.05   0.19    -0.03  -0.04  -0.13    -0.24  -0.05  -0.06
    34   1     0.13   0.06   0.25    -0.03  -0.07  -0.16    -0.43   0.03  -0.34
                      4                      5                      6
                      A                      A                      A
 Frequencies --     43.2772                48.1963                60.3029
 Red. masses --      5.4629                 4.4010                 4.4243
 Frc consts  --      0.0060                 0.0060                 0.0095
 IR Inten    --      1.1753                 2.2516                 0.4513
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.04  -0.02     0.01   0.03  -0.03    -0.10   0.01  -0.01
     2   6    -0.03   0.02   0.01     0.02   0.08  -0.02    -0.06  -0.01   0.02
     3   6    -0.04   0.04   0.02    -0.08   0.25  -0.01    -0.04  -0.05   0.06
     4   1    -0.01   0.01   0.04    -0.06   0.30   0.00    -0.01  -0.07   0.08
     5   1    -0.07   0.04  -0.02    -0.22   0.23  -0.04    -0.01  -0.05   0.06
     6   1    -0.06   0.07   0.06    -0.04   0.35   0.01    -0.08  -0.08   0.08
     7   7     0.00  -0.03  -0.04    -0.01  -0.04  -0.05    -0.01   0.02   0.00
     8   1    -0.01   0.01   0.05     0.16   0.11   0.02    -0.09  -0.01   0.02
     9   1     0.01  -0.03  -0.07    -0.05  -0.04  -0.10    -0.01   0.03   0.03
    10   1     0.03  -0.06  -0.02    -0.01  -0.08  -0.03     0.03   0.05   0.00
    11   8    -0.10   0.10   0.01     0.02   0.08  -0.02    -0.14  -0.02   0.01
    12   1    -0.12   0.12   0.00     0.02   0.05  -0.02    -0.17   0.00   0.00
    13   8    -0.07   0.01  -0.05     0.01  -0.05  -0.03    -0.10   0.05  -0.04
    14   1    -0.16  -0.14  -0.20     0.07   0.07   0.07     0.40  -0.04   0.22
    15   6    -0.11  -0.15  -0.08     0.07   0.06   0.02     0.34  -0.02   0.13
    16   8     0.05  -0.02   0.05     0.02  -0.02  -0.04    -0.04   0.01  -0.13
    17   1    -0.03   0.05  -0.12    -0.02  -0.03   0.04    -0.07   0.07   0.02
    18   1    -0.15  -0.23  -0.03     0.08   0.07   0.00     0.41   0.02  -0.04
    19   1    -0.10  -0.17  -0.03     0.09   0.08   0.01     0.38  -0.04   0.20
    20   6     0.07  -0.02   0.09     0.02   0.00  -0.04     0.01   0.00  -0.01
    21   1    -0.01   0.00  -0.13    -0.01   0.00   0.05     0.01  -0.02  -0.04
    22   7    -0.01   0.01  -0.11     0.00  -0.01   0.03     0.00   0.01   0.00
    23   6     0.00  -0.01  -0.06     0.02   0.01   0.02     0.08  -0.01   0.11
    24   1     0.17  -0.02   0.33     0.02   0.00  -0.11    -0.02   0.00  -0.03
    25   8     0.14  -0.01   0.26     0.03   0.01  -0.08     0.02  -0.01   0.05
    26   1     0.03   0.07  -0.11     0.01   0.00   0.04     0.01  -0.03   0.28
    27   8     0.06  -0.02   0.01     0.12   0.00   0.28    -0.01   0.03   0.02
    28   8     0.09   0.16   0.20    -0.05  -0.02   0.03    -0.02   0.00  -0.03
    29  29    -0.01  -0.01  -0.09     0.00  -0.05  -0.01    -0.02   0.01  -0.07
    30  17     0.00  -0.04   0.00    -0.08  -0.05  -0.04     0.07  -0.03   0.06
    31   1     0.08   0.01   0.06     0.11   0.01   0.21    -0.03   0.01  -0.06
    32   1     0.11  -0.05   0.01     0.15  -0.13   0.47    -0.06   0.03   0.08
    33   1     0.09   0.05   0.22    -0.08  -0.04   0.01     0.01   0.00   0.00
    34   1     0.14   0.13   0.37    -0.08   0.00   0.04    -0.01   0.00  -0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --     79.9444                97.5962               102.1920
 Red. masses --      4.5521                 4.4628                 6.8955
 Frc consts  --      0.0171                 0.0250                 0.0424
 IR Inten    --     26.0028                 8.1648                 3.8426
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.01  -0.02     0.00   0.04  -0.01     0.02   0.09   0.02
     2   6    -0.06   0.01  -0.03     0.03  -0.01   0.01     0.02   0.03   0.02
     3   6    -0.06   0.02  -0.04     0.01   0.03   0.03     0.01   0.04   0.02
     4   1    -0.07   0.02  -0.04     0.05   0.00   0.05     0.04   0.01   0.03
     5   1    -0.07   0.01  -0.04    -0.03   0.04  -0.03     0.00   0.05  -0.03
     6   1    -0.05   0.02  -0.04    -0.01   0.08   0.07     0.00   0.08   0.05
     7   7    -0.06   0.01  -0.03     0.06  -0.06  -0.04     0.03   0.00   0.00
     8   1    -0.06   0.01  -0.03     0.07  -0.01   0.05     0.03   0.02   0.06
     9   1    -0.05   0.01  -0.03     0.05  -0.06  -0.08     0.03   0.00  -0.03
    10   1    -0.07   0.00  -0.03     0.07  -0.10  -0.02     0.04  -0.02   0.01
    11   8    -0.03  -0.03  -0.04    -0.03  -0.11  -0.02     0.01  -0.20  -0.02
    12   1    -0.03  -0.03  -0.03    -0.05  -0.06  -0.02     0.01  -0.13  -0.01
    13   8    -0.05   0.03   0.00     0.01   0.20  -0.02     0.03   0.39   0.06
    14   1    -0.19   0.15   0.02    -0.13   0.11  -0.03     0.02  -0.15  -0.02
    15   6    -0.14   0.11   0.02    -0.10   0.10  -0.01    -0.02  -0.12   0.00
    16   8     0.00  -0.03  -0.04     0.01   0.02  -0.10    -0.08  -0.01  -0.07
    17   1    -0.08  -0.08   0.12     0.04  -0.05   0.07     0.06  -0.08   0.00
    18   1    -0.17   0.08   0.09    -0.13   0.10   0.07    -0.01  -0.08   0.01
    19   1    -0.12   0.15  -0.04    -0.12   0.12  -0.08    -0.06  -0.15   0.00
    20   6     0.02   0.01   0.01     0.04   0.03  -0.01    -0.05  -0.07  -0.01
    21   1    -0.01   0.03   0.15     0.06   0.04   0.10     0.07  -0.07   0.00
    22   7    -0.05  -0.01   0.09     0.05   0.02   0.06     0.04  -0.07   0.00
    23   6    -0.03   0.04   0.02     0.03   0.05  -0.01    -0.01  -0.10   0.00
    24   1     0.11   0.01   0.03     0.09   0.04   0.07    -0.11  -0.08   0.02
    25   8     0.08   0.04   0.05     0.10   0.04   0.10    -0.08  -0.09   0.05
    26   1     0.00   0.07  -0.04     0.05   0.05  -0.09    -0.01  -0.14  -0.01
    27   8     0.20   0.01  -0.02    -0.27  -0.06   0.09     0.25  -0.04  -0.04
    28   8     0.22  -0.17  -0.13     0.03  -0.07  -0.03    -0.12  -0.09   0.09
    29  29    -0.05   0.00   0.00     0.04  -0.01  -0.02     0.02   0.04  -0.01
    30  17     0.06  -0.02   0.08    -0.03  -0.04   0.02    -0.08   0.04  -0.03
    31   1     0.18   0.19  -0.07    -0.27  -0.40   0.10     0.23   0.26  -0.10
    32   1     0.30  -0.05  -0.02    -0.48  -0.04   0.25     0.41  -0.07  -0.14
    33   1     0.22   0.09  -0.19     0.00  -0.01  -0.08    -0.15  -0.19   0.09
    34   1     0.33  -0.25  -0.30     0.00  -0.05  -0.12    -0.23  -0.01   0.10
                     10                     11                     12
                      A                      A                      A
 Frequencies --    110.6802               124.7852               131.7460
 Red. masses --      4.6707                10.2475                 6.6496
 Frc consts  --      0.0337                 0.0940                 0.0680
 IR Inten    --      9.2560                44.2893                 3.4316
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02  -0.01     0.03   0.04   0.08     0.03   0.02   0.07
     2   6    -0.01   0.02   0.00    -0.07   0.01   0.02     0.00   0.02   0.04
     3   6     0.04  -0.06   0.04    -0.06   0.03  -0.10     0.03  -0.02   0.02
     4   1     0.03  -0.03   0.03    -0.14   0.02  -0.14    -0.01  -0.01  -0.01
     5   1     0.11  -0.07   0.11    -0.04   0.03  -0.10     0.07  -0.02   0.05
     6   1     0.02  -0.15   0.00     0.01   0.04  -0.14     0.04  -0.06  -0.02
     7   7     0.01   0.11   0.03    -0.14   0.00   0.08    -0.03   0.06   0.08
     8   1    -0.07   0.02  -0.06    -0.08   0.01   0.01    -0.04   0.02   0.01
     9   1    -0.03   0.12   0.13    -0.19   0.01   0.11    -0.08   0.07   0.15
    10   1     0.05   0.22   0.00    -0.15   0.05   0.05     0.02   0.16   0.05
    11   8    -0.03   0.05   0.01     0.11  -0.10   0.00     0.07  -0.04   0.04
    12   1    -0.03   0.00  -0.01     0.17  -0.07   0.05     0.10  -0.04   0.06
    13   8    -0.02  -0.11  -0.03     0.03   0.18   0.18     0.04   0.08   0.10
    14   1    -0.14   0.11   0.03    -0.04   0.10   0.05     0.08  -0.08  -0.10
    15   6    -0.11   0.09   0.02     0.01   0.06   0.01     0.11  -0.09  -0.08
    16   8     0.00  -0.05  -0.13    -0.01  -0.10  -0.15     0.08  -0.05   0.02
    17   1     0.01  -0.18   0.15    -0.10   0.03  -0.01    -0.01   0.11  -0.18
    18   1    -0.14   0.10   0.11     0.01   0.02  -0.01     0.13  -0.16  -0.16
    19   1    -0.13   0.13  -0.08     0.07   0.10   0.00     0.18  -0.10   0.01
    20   6     0.04  -0.04  -0.02     0.03  -0.03  -0.04     0.06  -0.02  -0.03
    21   1     0.09  -0.01   0.21    -0.19  -0.03  -0.02    -0.10  -0.02  -0.21
    22   7     0.04  -0.07   0.12    -0.11  -0.03   0.00    -0.04   0.01  -0.14
    23   6     0.02  -0.02   0.01    -0.03   0.02   0.00     0.02   0.00  -0.07
    24   1     0.09  -0.03   0.01     0.18  -0.02   0.01     0.12  -0.01   0.00
    25   8     0.10  -0.03   0.06     0.14   0.02   0.05     0.09   0.00  -0.05
    26   1     0.05  -0.02  -0.07    -0.03   0.07   0.03     0.00   0.06  -0.01
    27   8     0.01   0.25  -0.04    -0.01   0.07  -0.01    -0.04   0.33  -0.05
    28   8    -0.15  -0.15   0.15    -0.07   0.31  -0.08     0.13  -0.02  -0.08
    29  29     0.02  -0.01  -0.03    -0.09  -0.14   0.07    -0.02  -0.04   0.01
    30  17     0.01   0.02  -0.05     0.22   0.03  -0.16    -0.21  -0.07   0.06
    31   1    -0.03   0.16  -0.19    -0.06   0.00  -0.17    -0.06   0.15  -0.12
    32   1    -0.12   0.24   0.11    -0.12   0.01   0.19    -0.17   0.27   0.17
    33   1    -0.19  -0.24   0.14    -0.07   0.06  -0.02     0.14   0.12  -0.11
    34   1    -0.32  -0.01   0.08     0.05   0.21   0.35     0.31  -0.16  -0.03
                     13                     14                     15
                      A                      A                      A
 Frequencies --    142.2340               155.2435               176.4007
 Red. masses --     10.4418                 7.7728                 6.2754
 Frc consts  --      0.1245                 0.1104                 0.1151
 IR Inten    --      7.9479                31.1941                23.4935
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.07  -0.06    -0.04   0.00  -0.09     0.05   0.00   0.06
     2   6    -0.07   0.01  -0.05     0.03  -0.01  -0.05     0.03   0.01   0.06
     3   6    -0.06  -0.02  -0.03     0.03  -0.03   0.02     0.04   0.00   0.08
     4   1    -0.01  -0.09   0.00     0.10  -0.07   0.06     0.03   0.06   0.07
     5   1    -0.05   0.00  -0.11     0.04  -0.02  -0.01     0.04  -0.01   0.14
     6   1    -0.11   0.01   0.03    -0.03  -0.04   0.07     0.04  -0.04   0.04
     7   7    -0.02  -0.01  -0.09     0.05  -0.01  -0.07     0.04   0.03   0.05
     8   1    -0.09  -0.01  -0.01     0.02  -0.01  -0.04     0.03   0.01   0.04
     9   1    -0.02  -0.02  -0.12     0.03   0.00  -0.07     0.03   0.03   0.09
    10   1    -0.01  -0.05  -0.07     0.06  -0.01  -0.07     0.11   0.08   0.05
    11   8    -0.15  -0.07  -0.06    -0.14   0.00  -0.04     0.09   0.01   0.05
    12   1    -0.17  -0.03  -0.07    -0.20   0.00  -0.08     0.11   0.00   0.07
    13   8    -0.10   0.22  -0.06    -0.05   0.02  -0.16     0.05   0.00   0.09
    14   1    -0.07   0.09   0.05    -0.02  -0.04   0.04    -0.18   0.10   0.14
    15   6     0.00   0.03   0.06    -0.10   0.02   0.06    -0.11   0.05   0.12
    16   8     0.25  -0.04   0.50    -0.09   0.10  -0.02     0.02  -0.14   0.06
    17   1    -0.06  -0.04   0.09     0.15  -0.05   0.11    -0.12  -0.24   0.25
    18   1    -0.02  -0.04   0.07    -0.12   0.14   0.16    -0.15   0.02   0.19
    19   1     0.06   0.07   0.05    -0.23  -0.01  -0.02    -0.09   0.11   0.02
    20   6     0.11   0.00   0.12    -0.07   0.02   0.04     0.01  -0.10   0.04
    21   1     0.03   0.01   0.09     0.12  -0.01   0.13     0.16  -0.05   0.27
    22   7     0.01  -0.01   0.06     0.12  -0.01   0.12     0.00  -0.09   0.16
    23   6     0.04   0.02   0.06     0.02  -0.03   0.06    -0.01  -0.07   0.10
    24   1     0.03   0.01  -0.16    -0.23   0.01   0.02     0.01  -0.09  -0.15
    25   8    -0.01   0.02  -0.27    -0.16  -0.03   0.06     0.01  -0.08  -0.09
    26   1     0.06   0.07   0.03     0.03  -0.12  -0.01     0.01  -0.07   0.05
    27   8    -0.06   0.16  -0.03     0.08   0.19  -0.05     0.00  -0.04   0.02
    28   8    -0.05  -0.09   0.08     0.03   0.29  -0.18     0.01   0.21  -0.13
    29  29     0.00  -0.05  -0.03     0.09  -0.07   0.08    -0.03   0.04  -0.17
    30  17     0.11  -0.02  -0.05    -0.04  -0.14   0.00    -0.04  -0.01   0.04
    31   1     0.05  -0.02   0.33     0.08   0.24  -0.07     0.00  -0.01   0.00
    32   1     0.04   0.08   0.00     0.14   0.08   0.08    -0.03   0.06  -0.11
    33   1    -0.07  -0.15   0.07    -0.04   0.18  -0.23    -0.06   0.13  -0.19
    34   1    -0.14  -0.02   0.06    -0.01   0.31  -0.01    -0.15   0.34  -0.14
                     16                     17                     18
                      A                      A                      A
 Frequencies --    188.2921               191.3085               199.2163
 Red. masses --      1.5541                 1.1170                 4.1653
 Frc consts  --      0.0325                 0.0241                 0.0974
 IR Inten    --    214.3943               102.1120                40.6701
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.02     0.00   0.00   0.01    -0.05   0.02  -0.06
     2   6    -0.02   0.02   0.01     0.00  -0.01   0.00    -0.03   0.03  -0.05
     3   6     0.00   0.00  -0.01    -0.01   0.00  -0.01    -0.02  -0.01  -0.03
     4   1    -0.03   0.01  -0.03    -0.01   0.00  -0.01     0.01  -0.04  -0.02
     5   1     0.02   0.00   0.01    -0.01   0.00  -0.02     0.01   0.01  -0.06
     6   1     0.01  -0.03  -0.04     0.00   0.01  -0.01    -0.05  -0.01  -0.01
     7   7    -0.03   0.05   0.04    -0.01  -0.02   0.00    -0.02   0.08  -0.04
     8   1    -0.04   0.02  -0.02     0.00  -0.01   0.01    -0.06   0.03  -0.07
     9   1    -0.08   0.06   0.11    -0.01  -0.02  -0.01     0.00   0.07   0.00
    10   1     0.01   0.14   0.02    -0.01  -0.03   0.01    -0.04   0.09  -0.05
    11   8     0.02  -0.01   0.01     0.01   0.00   0.00    -0.09   0.00  -0.05
    12   1     0.03  -0.02   0.01     0.01   0.00   0.01    -0.11  -0.02  -0.07
    13   8     0.00   0.01   0.03     0.00   0.00   0.01    -0.06   0.00  -0.08
    14   1     0.04   0.02   0.00     0.01  -0.02  -0.01    -0.08   0.00  -0.03
    15   6     0.01   0.04  -0.01     0.01  -0.01  -0.01     0.02  -0.07  -0.02
    16   8     0.00   0.05   0.01     0.00   0.01   0.00     0.08  -0.13  -0.07
    17   1     0.01   0.01   0.00     0.00   0.00  -0.01     0.06  -0.10   0.01
    18   1     0.01   0.09  -0.01     0.01  -0.01  -0.01     0.00  -0.18  -0.02
    19   1    -0.03   0.03  -0.03     0.00  -0.02   0.00     0.11  -0.02   0.00
    20   6     0.00   0.03   0.00     0.00   0.00   0.00     0.08  -0.10  -0.04
    21   1     0.01   0.02   0.00     0.02   0.01   0.00     0.02  -0.08   0.03
    22   7     0.01   0.02  -0.01     0.00   0.01  -0.01     0.02  -0.08   0.02
    23   6     0.01   0.02  -0.01     0.00   0.00   0.00     0.04  -0.07  -0.01
    24   1    -0.04   0.04   0.05    -0.01   0.00   0.00     0.16  -0.09  -0.08
    25   8    -0.03   0.02   0.03    -0.01   0.00   0.00     0.14  -0.07  -0.06
    26   1     0.01   0.01  -0.02     0.00   0.00   0.00     0.05  -0.03  -0.03
    27   8    -0.02  -0.04   0.06     0.00   0.02  -0.02    -0.03  -0.08   0.08
    28   8     0.01  -0.02   0.02     0.03   0.00   0.06     0.00   0.08  -0.02
    29  29     0.01  -0.03  -0.02     0.00   0.00   0.00     0.01   0.03   0.09
    30  17     0.00  -0.06  -0.03     0.01  -0.01  -0.01    -0.05   0.10   0.04
    31   1     0.03   0.27   0.21    -0.01  -0.03  -0.05    -0.01   0.03   0.12
    32   1     0.10   0.41  -0.76    -0.01  -0.10   0.17    -0.09   0.37  -0.59
    33   1     0.01   0.01   0.01     0.13   0.22   0.10     0.05   0.16   0.00
    34   1    -0.08   0.05  -0.14    -0.37   0.33  -0.79    -0.10   0.17  -0.28
                     19                     20                     21
                      A                      A                      A
 Frequencies --    218.6543               227.0746               238.3916
 Red. masses --      1.6469                 2.3967                 1.3818
 Frc consts  --      0.0464                 0.0728                 0.0463
 IR Inten    --      9.9289                11.2688                 4.4386
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01  -0.01     0.05   0.01  -0.06     0.00  -0.01  -0.01
     2   6    -0.06   0.04  -0.02     0.09   0.01  -0.02     0.01  -0.04  -0.01
     3   6    -0.02  -0.02   0.01     0.10  -0.01   0.13    -0.01   0.00   0.04
     4   1    -0.22   0.34  -0.10     0.03   0.31   0.09    -0.08   0.20   0.00
     5   1     0.05  -0.12   0.45     0.12  -0.11   0.50    -0.04  -0.07   0.25
     6   1     0.13  -0.32  -0.29     0.16  -0.27  -0.07     0.06  -0.11  -0.09
     7   7    -0.06   0.12   0.03     0.08   0.03  -0.01     0.02  -0.05  -0.02
     8   1    -0.10   0.05  -0.09     0.11   0.02  -0.05     0.04  -0.03   0.00
     9   1    -0.12   0.13   0.12     0.05   0.03   0.03     0.05  -0.06  -0.07
    10   1    -0.02   0.23   0.00     0.09   0.07  -0.02    -0.01  -0.11  -0.01
    11   8     0.01   0.01  -0.03    -0.01   0.02  -0.02     0.01   0.02  -0.01
    12   1     0.03   0.00  -0.01    -0.05   0.06  -0.05     0.01   0.06   0.00
    13   8    -0.03   0.01   0.03     0.05   0.05  -0.11     0.01   0.02  -0.01
    14   1     0.03  -0.03  -0.02    -0.19   0.11   0.04     0.44  -0.19   0.05
    15   6     0.01   0.00  -0.01    -0.02  -0.01   0.03     0.04   0.08  -0.03
    16   8     0.03   0.02   0.02    -0.04  -0.04   0.01     0.01  -0.03   0.03
    17   1     0.05  -0.02   0.01    -0.11   0.10  -0.03     0.00  -0.04  -0.02
    18   1     0.00   0.04   0.01    -0.02  -0.24  -0.04     0.09   0.58   0.03
    19   1    -0.04  -0.02  -0.03     0.20   0.07   0.10    -0.39  -0.09  -0.14
    20   6     0.02   0.00   0.00    -0.04   0.01   0.02    -0.01  -0.03  -0.02
    21   1     0.05   0.00   0.01    -0.17   0.01  -0.06    -0.01  -0.02  -0.01
    22   7     0.04  -0.01   0.00    -0.11   0.03  -0.02    -0.01  -0.03  -0.02
    23   6     0.03   0.00  -0.01    -0.07   0.03   0.04    -0.02  -0.02  -0.04
    24   1     0.00   0.00   0.00     0.03   0.01  -0.04     0.04  -0.03   0.10
    25   8     0.01   0.00   0.00     0.00   0.04  -0.02     0.01  -0.03   0.04
    26   1     0.04  -0.01  -0.03    -0.08   0.07   0.08    -0.03  -0.05  -0.03
    27   8    -0.01  -0.09  -0.02     0.02  -0.01   0.01    -0.01   0.03   0.00
    28   8     0.01   0.00  -0.01    -0.02  -0.01   0.02     0.00   0.01   0.00
    29  29     0.02   0.00   0.01    -0.02  -0.05   0.00    -0.01   0.00   0.00
    30  17    -0.02  -0.03  -0.01     0.01   0.01   0.00     0.00   0.03   0.01
    31   1    -0.03  -0.04  -0.11     0.01   0.00  -0.02     0.04   0.01   0.14
    32   1     0.07  -0.33   0.30    -0.03   0.09  -0.12     0.05   0.05  -0.08
    33   1    -0.04  -0.04  -0.04     0.13   0.17   0.12     0.02   0.02   0.02
    34   1    -0.03   0.03   0.05     0.13  -0.12  -0.16     0.01   0.00  -0.03
                     22                     23                     24
                      A                      A                      A
 Frequencies --    242.4111               265.4600               268.9996
 Red. masses --      1.7324                 1.4840                 1.2727
 Frc consts  --      0.0600                 0.0616                 0.0543
 IR Inten    --      4.6702                29.5446               293.1839
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.04  -0.01     0.01   0.01  -0.01     0.01   0.00  -0.01
     2   6     0.02   0.09   0.01     0.02   0.02   0.00     0.02   0.00   0.00
     3   6     0.09   0.00  -0.01     0.03  -0.01   0.02     0.02   0.00   0.01
     4   1     0.25  -0.35   0.08     0.07  -0.05   0.04     0.03   0.01   0.02
     5   1     0.16   0.11  -0.36     0.06   0.01  -0.01     0.01   0.00   0.01
     6   1    -0.10   0.16   0.23    -0.01  -0.01   0.06     0.00   0.00   0.02
     7   7     0.01   0.12   0.04     0.01   0.01   0.00     0.01   0.01   0.01
     8   1    -0.03   0.08  -0.02     0.01   0.02   0.00     0.02   0.01  -0.01
     9   1    -0.07   0.13   0.12    -0.02   0.01  -0.02     0.01   0.01   0.03
    10   1     0.05   0.23   0.01     0.01   0.01   0.00     0.01   0.03   0.00
    11   8    -0.03  -0.03   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    12   1    -0.06  -0.12  -0.03    -0.02  -0.02  -0.01    -0.02   0.01  -0.01
    13   8     0.01  -0.02  -0.04     0.01   0.00  -0.02     0.01   0.01  -0.03
    14   1     0.24  -0.10   0.04    -0.15   0.27   0.08     0.11  -0.14  -0.05
    15   6     0.01   0.05   0.00     0.05   0.09  -0.05    -0.01  -0.05   0.00
    16   8     0.00  -0.04   0.04     0.00   0.00   0.02     0.00   0.00   0.01
    17   1    -0.03   0.02  -0.03    -0.02  -0.10   0.00    -0.03   0.02   0.00
    18   1     0.05   0.32   0.02     0.06  -0.12  -0.14     0.00   0.07   0.02
    19   1    -0.21  -0.04  -0.05     0.33   0.24  -0.06    -0.14  -0.13   0.03
    20   6    -0.02  -0.01   0.00    -0.01  -0.02  -0.03     0.00   0.02   0.01
    21   1    -0.07   0.00  -0.03     0.04  -0.01   0.03     0.04   0.02  -0.01
    22   7    -0.04   0.00  -0.02    -0.01  -0.03  -0.02    -0.01   0.02  -0.01
    23   6    -0.03   0.00  -0.01    -0.01  -0.02  -0.06    -0.01   0.02   0.01
    24   1     0.04  -0.01   0.05    -0.02  -0.02   0.15     0.03   0.02  -0.05
    25   8     0.01   0.00   0.01    -0.02  -0.04   0.06     0.01   0.04  -0.02
    26   1    -0.04   0.00   0.01    -0.02  -0.03  -0.05    -0.01   0.02   0.02
    27   8     0.01  -0.07  -0.01    -0.04   0.01  -0.02     0.04  -0.02   0.02
    28   8    -0.01   0.01   0.00     0.05   0.00  -0.01     0.07  -0.02   0.00
    29  29     0.00  -0.03  -0.01    -0.01  -0.01   0.00    -0.02  -0.01   0.01
    30  17    -0.01   0.00   0.00    -0.01   0.02   0.02     0.00   0.00   0.01
    31   1    -0.03  -0.03  -0.14     0.08   0.11   0.34    -0.06  -0.11  -0.30
    32   1     0.00  -0.18   0.18     0.31  -0.25   0.06    -0.27   0.19  -0.03
    33   1     0.08   0.11   0.07    -0.22  -0.23  -0.21    -0.33  -0.35  -0.31
    34   1     0.10  -0.08  -0.08    -0.29   0.26   0.11    -0.42   0.36   0.18
                     25                     26                     27
                      A                      A                      A
 Frequencies --    280.4462               282.5988               296.2194
 Red. masses --     17.0924                 1.5303                 2.5725
 Frc consts  --      0.7920                 0.0720                 0.1330
 IR Inten    --     97.0420                68.1764                 0.3620
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.01  -0.03    -0.01  -0.01   0.00    -0.02  -0.01  -0.06
     2   6     0.07   0.02  -0.01    -0.01  -0.02   0.00    -0.06  -0.03  -0.07
     3   6     0.08   0.00   0.10    -0.03   0.01  -0.03    -0.09  -0.06   0.22
     4   1     0.19  -0.05   0.17    -0.07   0.05  -0.05     0.27  -0.22   0.43
     5   1     0.08   0.01   0.06    -0.06   0.00   0.00    -0.16  -0.01   0.00
     6   1    -0.04  -0.02   0.18     0.02   0.02  -0.06    -0.40   0.04   0.52
     7   7     0.04   0.02   0.00     0.00  -0.01   0.00    -0.02   0.03  -0.06
     8   1     0.07   0.02  -0.02     0.00  -0.02   0.00    -0.06  -0.02  -0.10
     9   1     0.15   0.01  -0.09     0.02  -0.01   0.04    -0.01   0.04  -0.02
    10   1    -0.08  -0.10   0.00     0.00   0.01   0.00    -0.02   0.06  -0.08
    11   8     0.00   0.01  -0.01    -0.01   0.00   0.00     0.13   0.06  -0.14
    12   1    -0.03   0.02  -0.03     0.00   0.03   0.01     0.25   0.12  -0.04
    13   8     0.05   0.03  -0.07    -0.01   0.01   0.00    -0.01   0.02   0.07
    14   1     0.01   0.18   0.14    -0.10   0.23   0.09    -0.01   0.00  -0.01
    15   6     0.07   0.09  -0.04     0.04   0.10  -0.04     0.00   0.00  -0.01
    16   8     0.02  -0.14   0.05     0.01   0.01   0.07     0.00   0.02   0.00
    17   1    -0.03  -0.13  -0.02     0.02  -0.06  -0.01     0.02   0.00   0.00
    18   1     0.11   0.04  -0.16     0.04  -0.03  -0.09     0.00  -0.02  -0.01
    19   1     0.24   0.20  -0.08     0.23   0.22  -0.08     0.01   0.00  -0.01
    20   6    -0.03  -0.09  -0.04    -0.02  -0.02   0.00     0.00   0.01   0.00
    21   1    -0.02  -0.06   0.02     0.01  -0.02   0.01     0.00   0.00   0.00
    22   7    -0.06  -0.07  -0.02     0.01  -0.03  -0.01     0.01   0.00   0.00
    23   6    -0.08  -0.05  -0.07    -0.01  -0.02  -0.05     0.01   0.00  -0.01
    24   1     0.20  -0.10   0.14    -0.04  -0.03   0.15    -0.02   0.01   0.01
    25   8     0.10  -0.06   0.02    -0.05  -0.05   0.06    -0.01   0.00   0.00
    26   1    -0.09  -0.06  -0.03    -0.01  -0.04  -0.05     0.01   0.00  -0.01
    27   8     0.00  -0.01   0.01     0.07  -0.02   0.02     0.01  -0.01   0.00
    28   8    -0.03  -0.01   0.02    -0.01   0.01   0.00     0.00   0.00   0.00
    29  29    -0.11   0.29   0.12     0.01  -0.01  -0.01     0.00  -0.01   0.01
    30  17     0.07  -0.42  -0.21    -0.01   0.02   0.01     0.00   0.00   0.00
    31   1    -0.04  -0.12  -0.11    -0.12  -0.18  -0.58    -0.02  -0.01  -0.07
    32   1    -0.18   0.09   0.03    -0.47   0.30   0.01    -0.04   0.01   0.01
    33   1    -0.04   0.04   0.00     0.06   0.05   0.06     0.03   0.01   0.02
    34   1     0.04  -0.06   0.06     0.07  -0.05  -0.04     0.02  -0.02  -0.02
                     28                     29                     30
                      A                      A                      A
 Frequencies --    330.6757               370.0266               397.8778
 Red. masses --      6.3214                 2.2233                 2.5584
 Frc consts  --      0.4073                 0.1794                 0.2386
 IR Inten    --     19.9516                41.0809                21.1060
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07   0.00  -0.02    -0.06   0.11   0.03     0.01  -0.01   0.00
     2   6     0.08   0.01   0.00    -0.04   0.17   0.04     0.00  -0.01   0.00
     3   6     0.09   0.01   0.05     0.10  -0.02   0.02    -0.01   0.00   0.00
     4   1     0.16   0.00   0.09     0.03  -0.06  -0.02    -0.01   0.01   0.00
     5   1     0.10   0.01   0.05     0.34   0.00   0.13    -0.04   0.00  -0.01
     6   1     0.03  -0.01   0.10     0.07  -0.22  -0.08    -0.01   0.02   0.00
     7   7    -0.02  -0.01   0.06     0.04  -0.01  -0.11     0.00   0.01   0.01
     8   1     0.10   0.02  -0.02    -0.07   0.13   0.18     0.00  -0.01  -0.02
     9   1    -0.06  -0.01   0.09     0.15  -0.04  -0.39     0.01   0.01   0.03
    10   1    -0.04   0.04   0.03     0.00  -0.33   0.00     0.00   0.04   0.00
    11   8    -0.02   0.00   0.04     0.03  -0.03  -0.05    -0.01   0.00   0.01
    12   1    -0.09   0.03  -0.02     0.09  -0.34  -0.04    -0.02   0.03   0.01
    13   8     0.07   0.02  -0.10    -0.07  -0.07   0.09     0.01   0.01  -0.01
    14   1     0.01  -0.10  -0.22     0.00  -0.01  -0.02     0.14  -0.15  -0.13
    15   6     0.01  -0.06  -0.07     0.01  -0.01  -0.01     0.07  -0.09  -0.11
    16   8     0.15   0.24  -0.04     0.00   0.02  -0.01    -0.07  -0.02   0.06
    17   1     0.08  -0.26   0.15     0.01  -0.02   0.01     0.03  -0.41   0.23
    18   1    -0.05  -0.06   0.06     0.00  -0.01  -0.01     0.15  -0.14  -0.32
    19   1    -0.09  -0.11  -0.09     0.01  -0.01   0.00     0.15  -0.17   0.10
    20   6     0.15   0.06  -0.01    -0.01   0.01   0.00    -0.10   0.06  -0.04
    21   1     0.21  -0.01   0.22     0.02   0.00   0.02     0.15   0.08   0.41
    22   7     0.15  -0.09   0.08     0.01  -0.01   0.01     0.05  -0.06   0.16
    23   6     0.20  -0.01  -0.04     0.01   0.00  -0.01    -0.09   0.01  -0.09
    24   1    -0.25   0.05   0.01    -0.02   0.01   0.00     0.23   0.05   0.11
    25   8    -0.07  -0.07   0.01    -0.01   0.00   0.01     0.06   0.15   0.01
    26   1     0.25   0.00  -0.15     0.01  -0.01  -0.01    -0.09  -0.12  -0.11
    27   8     0.00  -0.02   0.00     0.04   0.01   0.00     0.01   0.01  -0.01
    28   8    -0.04   0.01  -0.02     0.00   0.00   0.00    -0.02   0.01   0.00
    29  29    -0.18  -0.02   0.01    -0.02  -0.01   0.00     0.00  -0.01  -0.01
    30  17     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.04  -0.03  -0.11     0.08  -0.37   0.17     0.04  -0.13   0.11
    32   1    -0.06  -0.02   0.05    -0.18   0.16  -0.05    -0.03   0.03  -0.01
    33   1     0.22   0.08   0.22     0.03  -0.01   0.04    -0.04   0.16  -0.06
    34   1     0.19  -0.16  -0.06     0.01  -0.01  -0.01     0.09  -0.08  -0.02
                     31                     32                     33
                      A                      A                      A
 Frequencies --    423.2547               441.4940               492.9288
 Red. masses --      1.2292                 1.1972                 2.8235
 Frc consts  --      0.1297                 0.1375                 0.4042
 IR Inten    --    189.6200               127.3336                55.4663
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03   0.00     0.00   0.00   0.00     0.02   0.01   0.00
     2   6     0.00   0.03   0.01     0.00   0.00   0.00     0.00   0.02  -0.01
     3   6     0.03   0.00   0.01    -0.01   0.00   0.00     0.01   0.00   0.02
     4   1     0.02  -0.01   0.01    -0.01   0.00  -0.01     0.05  -0.01   0.04
     5   1     0.09   0.00   0.04    -0.01   0.00  -0.01     0.05   0.00   0.04
     6   1     0.02  -0.06  -0.01     0.00   0.01   0.00    -0.04  -0.06   0.03
     7   7     0.01  -0.06  -0.04     0.00   0.01   0.00    -0.06  -0.02   0.00
     8   1     0.01   0.02   0.07     0.00   0.00   0.00     0.00   0.02  -0.02
     9   1    -0.09  -0.06  -0.09     0.02   0.01   0.01    -0.06  -0.02  -0.04
    10   1     0.03  -0.11  -0.01     0.01   0.02   0.00    -0.08  -0.05   0.00
    11   8     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.00   0.02
    12   1     0.02  -0.09  -0.01     0.01   0.01   0.00    -0.05  -0.03  -0.01
    13   8    -0.01  -0.01   0.01     0.00   0.00   0.00     0.03   0.00  -0.02
    14   1     0.02  -0.02  -0.03     0.02  -0.03  -0.04    -0.11   0.13   0.13
    15   6     0.01  -0.01  -0.02     0.00  -0.01  -0.01    -0.01   0.03   0.03
    16   8     0.01   0.00   0.01     0.03   0.02  -0.02    -0.09  -0.10   0.03
    17   1    -0.01  -0.04   0.03    -0.07  -0.02   0.02     0.37   0.25  -0.16
    18   1     0.02  -0.01  -0.04     0.00   0.00   0.00    -0.04   0.02   0.10
    19   1     0.01  -0.03   0.01    -0.02  -0.04   0.02     0.04   0.15  -0.12
    20   6     0.01   0.00   0.00     0.03  -0.01   0.00    -0.08  -0.01   0.03
    21   1    -0.01   0.02   0.05    -0.12   0.04   0.06     0.12  -0.01  -0.25
    22   7    -0.01   0.00   0.02    -0.06  -0.01   0.01     0.26   0.07  -0.08
    23   6    -0.01   0.01  -0.01     0.01   0.02   0.00     0.05  -0.07   0.02
    24   1     0.02   0.01   0.03    -0.09   0.00   0.01     0.14  -0.02  -0.08
    25   8     0.01   0.01  -0.01    -0.03  -0.05   0.01     0.04   0.07  -0.01
    26   1    -0.01   0.01  -0.01     0.01   0.07   0.00     0.04  -0.26  -0.03
    27   8    -0.05  -0.01   0.04     0.01   0.00  -0.01     0.00   0.00   0.00
    28   8     0.00   0.00   0.01    -0.01  -0.01   0.05    -0.01  -0.01   0.04
    29  29     0.00   0.00   0.00     0.01   0.00   0.00    -0.04  -0.01   0.00
    30  17     0.00   0.01   0.00     0.01   0.00   0.00     0.00   0.01   0.00
    31   1    -0.21   0.72  -0.53     0.03  -0.12   0.08     0.00   0.01   0.01
    32   1     0.18  -0.12   0.00    -0.04   0.02   0.01     0.00   0.01  -0.01
    33   1    -0.08   0.10  -0.10    -0.48   0.57  -0.56    -0.28   0.36  -0.32
    34   1     0.02  -0.02   0.00     0.13  -0.12  -0.04     0.11  -0.10  -0.03
                     34                     35                     36
                      A                      A                      A
 Frequencies --    521.1682               543.9867               565.0145
 Red. masses --      3.9290                 4.1698                 4.5948
 Frc consts  --      0.6288                 0.7270                 0.8642
 IR Inten    --     32.8908                51.7249                42.4304
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.14  -0.01   0.05    -0.04  -0.09   0.00     0.00   0.01  -0.01
     2   6    -0.05   0.07  -0.16     0.06  -0.07  -0.09    -0.01   0.01   0.01
     3   6    -0.05  -0.04   0.03     0.01   0.03  -0.05     0.00   0.00   0.00
     4   1     0.18   0.02   0.17    -0.03   0.10  -0.08    -0.01  -0.01   0.00
     5   1     0.02  -0.06   0.16    -0.15   0.01  -0.10     0.01   0.00   0.01
     6   1    -0.29  -0.23   0.12     0.11   0.16  -0.06    -0.01  -0.01   0.00
     7   7    -0.15   0.05  -0.19     0.27   0.15  -0.18    -0.03  -0.02   0.03
     8   1    -0.07   0.09  -0.25     0.06  -0.05  -0.18    -0.01   0.00   0.03
     9   1    -0.07   0.03  -0.39     0.30   0.16  -0.02    -0.05  -0.02   0.05
    10   1    -0.28  -0.19  -0.15     0.37   0.25  -0.18     0.00   0.02   0.02
    11   8    -0.07  -0.03   0.24    -0.07  -0.02   0.05     0.01   0.00  -0.01
    12   1    -0.37   0.02   0.02    -0.15   0.47   0.06     0.02  -0.08  -0.02
    13   8     0.16  -0.01   0.04    -0.05  -0.01   0.22     0.00   0.00  -0.03
    14   1     0.02  -0.02  -0.03     0.00   0.01  -0.03     0.11  -0.10  -0.29
    15   6     0.00   0.00  -0.01     0.00   0.00  -0.01     0.03   0.00  -0.10
    16   8     0.02   0.01  -0.01     0.00  -0.03   0.00     0.04  -0.23  -0.03
    17   1    -0.04  -0.01   0.02     0.09   0.07  -0.02     0.20   0.21   0.11
    18   1     0.01   0.00  -0.03     0.00  -0.01  -0.01     0.09  -0.10  -0.27
    19   1    -0.01  -0.03   0.03     0.01   0.00  -0.01     0.05  -0.16   0.20
    20   6     0.02   0.00  -0.01     0.00   0.01   0.00     0.05  -0.03  -0.01
    21   1    -0.05   0.01   0.03     0.00   0.02  -0.03     0.05   0.30   0.14
    22   7    -0.05   0.00   0.02     0.05   0.03   0.00     0.09   0.29   0.14
    23   6    -0.01   0.02   0.00     0.02   0.02   0.00    -0.04   0.21  -0.03
    24   1    -0.04   0.00   0.02    -0.04   0.02   0.01    -0.36   0.03   0.12
    25   8    -0.01  -0.02   0.00    -0.02   0.00   0.01    -0.11  -0.16   0.04
    26   1    -0.01   0.06   0.00     0.02  -0.01  -0.02     0.00   0.24  -0.11
    27   8     0.00   0.00   0.01    -0.01  -0.01   0.00     0.01   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    29  29     0.03   0.00  -0.01    -0.05  -0.02   0.01    -0.01   0.00   0.00
    30  17     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    31   1    -0.01  -0.02  -0.04    -0.03   0.13  -0.07     0.01  -0.04   0.02
    32   1    -0.04   0.04  -0.01     0.07  -0.07   0.01    -0.01   0.01   0.00
    33   1     0.03  -0.05   0.04    -0.02   0.03  -0.03     0.09  -0.12   0.10
    34   1    -0.02   0.02   0.00     0.01  -0.01  -0.01    -0.02   0.01   0.02
                     37                     38                     39
                      A                      A                      A
 Frequencies --    599.7524               616.4986               648.1543
 Red. masses --      1.7097                 1.1687                 2.0351
 Frc consts  --      0.3623                 0.2617                 0.5037
 IR Inten    --     81.2505               157.0901                87.2025
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.07  -0.03     0.00   0.00   0.00     0.01   0.03   0.07
     2   6     0.05   0.04  -0.02     0.00   0.00   0.00    -0.09   0.06   0.09
     3   6     0.12   0.05   0.01     0.00   0.00   0.00    -0.09  -0.04   0.00
     4   1     0.16  -0.02   0.03     0.00   0.00   0.00    -0.18  -0.11  -0.06
     5   1     0.23   0.07   0.02     0.00   0.00   0.00    -0.01  -0.01  -0.04
     6   1     0.05  -0.03   0.02     0.00   0.00   0.00    -0.04  -0.04  -0.05
     7   7    -0.10  -0.05   0.04     0.00   0.00   0.00     0.06   0.06  -0.03
     8   1     0.15   0.08  -0.09     0.00   0.00   0.00    -0.14   0.04   0.11
     9   1    -0.14  -0.05  -0.03     0.00   0.00   0.00     0.18   0.04  -0.20
    10   1    -0.20  -0.08   0.01     0.00   0.01   0.00     0.08  -0.18   0.08
    11   8    -0.04  -0.04  -0.05     0.00   0.00   0.00     0.08  -0.08   0.03
    12   1    -0.03   0.86   0.09     0.00   0.00   0.00     0.22   0.77   0.25
    13   8    -0.04   0.00   0.07     0.00   0.00   0.00     0.02  -0.02  -0.14
    14   1     0.00   0.00   0.00    -0.03  -0.01  -0.01     0.00   0.00  -0.01
    15   6     0.00   0.00   0.00    -0.01  -0.01   0.05     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.01   0.02  -0.01     0.00   0.00   0.00
    17   1    -0.02  -0.02   0.01     0.03   0.06  -0.01     0.03   0.02  -0.01
    18   1     0.00   0.00  -0.01    -0.03  -0.04   0.08     0.00   0.00   0.00
    19   1     0.00   0.00   0.01    -0.03  -0.03   0.05     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01   0.00  -0.07     0.00   0.00   0.00
    21   1     0.02   0.01   0.02    -0.02   0.00  -0.04    -0.02  -0.01  -0.01
    22   7     0.00   0.00   0.00     0.01   0.02   0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.33  -0.03   0.92     0.00   0.00   0.01
    25   8     0.00   0.00   0.00    -0.01  -0.01  -0.06     0.00   0.00   0.00
    26   1     0.00   0.01   0.00    -0.02  -0.03   0.06     0.01   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.01   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.01   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01  -0.05   0.02     0.00  -0.01   0.01    -0.02   0.07  -0.05
    32   1    -0.03   0.02   0.00     0.00   0.00   0.00     0.02  -0.02   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    702.9918               738.3432               744.1709
 Red. masses --      2.4938                 1.6754                 1.5105
 Frc consts  --      0.7261                 0.5381                 0.4929
 IR Inten    --     44.7008                27.6757               143.2671
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.01     0.01   0.03   0.00     0.02   0.11   0.01
     2   6     0.00   0.00   0.00    -0.01   0.01   0.00    -0.02   0.02   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.02   0.00   0.00
     4   1     0.01   0.00   0.00     0.00   0.00   0.01     0.04   0.01   0.03
     5   1     0.02   0.00   0.01    -0.01  -0.01   0.01     0.02  -0.01   0.05
     6   1     0.00  -0.01   0.00    -0.03  -0.02   0.00    -0.07  -0.07   0.01
     7   7     0.00  -0.02  -0.02     0.01  -0.02  -0.02    -0.01  -0.11  -0.07
     8   1     0.00   0.00   0.02    -0.02   0.00   0.04    -0.03  -0.02   0.15
     9   1    -0.08  -0.01   0.08    -0.09  -0.01   0.09    -0.40  -0.06   0.39
    10   1     0.10   0.11  -0.03     0.12   0.13  -0.04     0.48   0.53  -0.14
    11   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.04   0.00
    12   1     0.01   0.03   0.01    -0.02   0.06   0.00    -0.04   0.18   0.01
    13   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.02  -0.04   0.00
    14   1     0.07  -0.04   0.13     0.00  -0.01   0.12    -0.01   0.01  -0.04
    15   6    -0.02  -0.01   0.02    -0.02  -0.01   0.07     0.01   0.00  -0.02
    16   8     0.03   0.17   0.02     0.00   0.06   0.01     0.00  -0.03  -0.01
    17   1     0.47   0.41  -0.15    -0.40  -0.41   0.19     0.04   0.05  -0.03
    18   1     0.08   0.00  -0.21     0.01   0.01   0.02    -0.01   0.00   0.02
    19   1     0.07  -0.03   0.13     0.01   0.00   0.08    -0.01   0.00  -0.04
    20   6    -0.03  -0.09  -0.08    -0.02  -0.05  -0.04     0.00   0.02   0.02
    21   1    -0.31  -0.10  -0.22     0.58   0.25   0.25    -0.09  -0.05  -0.04
    22   7     0.02   0.06   0.12     0.03   0.11  -0.11    -0.01  -0.04   0.01
    23   6    -0.17  -0.04  -0.01    -0.07   0.00   0.00     0.03   0.00   0.00
    24   1     0.14  -0.19  -0.28     0.08  -0.11  -0.11    -0.04   0.05   0.05
    25   8     0.10  -0.09   0.00     0.05  -0.06   0.00    -0.02   0.03   0.00
    26   1    -0.16  -0.10  -0.06    -0.08  -0.04   0.02     0.03   0.02   0.01
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    28   8     0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    29  29    -0.01   0.00  -0.01     0.00  -0.01   0.01     0.00   0.01   0.01
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00  -0.02   0.01     0.01  -0.02   0.01     0.03  -0.10   0.08
    32   1    -0.01   0.01   0.00    -0.01   0.01   0.00    -0.04   0.03   0.00
    33   1    -0.01  -0.02  -0.01     0.00   0.05   0.00     0.01  -0.02   0.01
    34   1    -0.03   0.02   0.00     0.05  -0.05   0.00    -0.01   0.01   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    777.5608               793.5178               851.9166
 Red. masses --      3.3604                 4.3753                 2.4614
 Frc consts  --      1.1971                 1.6232                 1.0525
 IR Inten    --     77.5698                75.6232                16.9772
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11   0.26  -0.11     0.00   0.01   0.00    -0.06   0.19   0.10
     2   6     0.02  -0.01   0.00     0.00   0.00   0.00     0.07  -0.14  -0.09
     3   6    -0.09  -0.06  -0.01     0.00   0.00   0.00     0.11   0.01  -0.02
     4   1    -0.05   0.08   0.02     0.00   0.00   0.00     0.33   0.40   0.11
     5   1    -0.27  -0.10   0.02    -0.01   0.00   0.00    -0.37  -0.11   0.07
     6   1    -0.08   0.03   0.03     0.00   0.00   0.00     0.09   0.24   0.14
     7   7     0.05   0.02   0.14     0.00   0.00   0.00    -0.05   0.04  -0.02
     8   1    -0.19  -0.11   0.18    -0.01  -0.01   0.01    -0.24  -0.23  -0.01
     9   1     0.26  -0.01  -0.06     0.01   0.00   0.00     0.09   0.03  -0.01
    10   1    -0.22  -0.26   0.15     0.00   0.00   0.00    -0.32   0.00  -0.12
    11   8    -0.12  -0.05  -0.12     0.00   0.00   0.00     0.05  -0.06   0.05
    12   1    -0.45   0.31  -0.33    -0.01   0.01   0.00     0.26   0.03   0.23
    13   8     0.12  -0.09   0.11     0.00   0.00   0.00    -0.09  -0.04  -0.05
    14   1     0.00   0.00   0.00     0.12   0.03   0.15    -0.01   0.00  -0.05
    15   6     0.00   0.00   0.00     0.01   0.02  -0.16     0.01   0.00  -0.01
    16   8     0.00   0.01   0.00    -0.13   0.08  -0.08    -0.01   0.00   0.01
    17   1     0.04   0.04  -0.01    -0.04  -0.03   0.05    -0.02   0.01   0.01
    18   1     0.00   0.00  -0.01     0.12   0.16  -0.35    -0.01  -0.01   0.03
    19   1     0.00   0.00   0.01     0.13   0.11  -0.21    -0.01  -0.01  -0.01
    20   6     0.00   0.00  -0.01     0.08  -0.10   0.43    -0.01  -0.01  -0.01
    21   1    -0.04  -0.02  -0.02     0.06   0.06   0.07    -0.01   0.01   0.01
    22   7     0.00   0.00   0.01    -0.01   0.04   0.02     0.00   0.01   0.00
    23   6    -0.01   0.00   0.00    -0.02  -0.02   0.01     0.02   0.01   0.00
    24   1     0.00   0.00  -0.01     0.41  -0.24   0.25     0.03  -0.03  -0.02
    25   8     0.00   0.00   0.00     0.03  -0.05  -0.14     0.01  -0.01   0.00
    26   1    -0.01  -0.01   0.00     0.11   0.27  -0.22     0.01   0.00   0.03
    27   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01   0.05  -0.03     0.01  -0.01   0.02     0.00   0.01  -0.01
    32   1     0.02  -0.02   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    33   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    859.6846               975.9342               978.8197
 Red. masses --      2.3309                 2.1103                 2.0406
 Frc consts  --      1.0150                 1.1842                 1.1519
 IR Inten    --     23.4199                 2.9863                 5.3476
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.01     0.00   0.00   0.00     0.04  -0.02  -0.02
     2   6     0.01  -0.01  -0.01    -0.01  -0.01   0.01    -0.06  -0.07   0.14
     3   6     0.01   0.00   0.00     0.01   0.00   0.01     0.10  -0.01   0.11
     4   1     0.03   0.03   0.01    -0.03   0.00  -0.01    -0.32  -0.01  -0.14
     5   1    -0.03  -0.01   0.01    -0.01   0.00  -0.02    -0.15   0.03  -0.20
     6   1     0.01   0.02   0.01     0.06   0.04   0.00     0.59   0.45  -0.02
     7   7    -0.01   0.00   0.00    -0.01   0.00  -0.01    -0.10   0.05  -0.12
     8   1    -0.02  -0.02   0.00    -0.02  -0.01   0.02    -0.27  -0.12   0.14
     9   1     0.01   0.00   0.00    -0.01   0.00   0.00    -0.08   0.05  -0.10
    10   1    -0.03   0.00  -0.01     0.01   0.01  -0.01     0.07   0.05  -0.06
    11   8     0.00   0.00   0.01     0.00   0.00   0.00    -0.02   0.01  -0.04
    12   1     0.03   0.00   0.02    -0.01   0.00  -0.01    -0.14   0.03  -0.13
    13   8    -0.01   0.00  -0.01     0.01   0.00   0.00     0.06   0.00   0.01
    14   1     0.14  -0.07   0.55     0.12  -0.12  -0.28    -0.01   0.01   0.03
    15   6    -0.07  -0.03   0.11    -0.03   0.09   0.13     0.00  -0.01  -0.01
    16   8     0.10  -0.04  -0.07    -0.07   0.01   0.02     0.01   0.00   0.00
    17   1     0.18  -0.12  -0.09     0.09  -0.12  -0.09    -0.01   0.00   0.01
    18   1     0.14   0.12  -0.31     0.04  -0.17  -0.11     0.00   0.02   0.01
    19   1     0.17   0.03   0.22    -0.01  -0.20   0.68     0.00   0.02  -0.07
    20   6     0.12   0.08   0.06    -0.03  -0.03   0.03     0.00   0.00   0.00
    21   1     0.11  -0.07  -0.05    -0.12  -0.07  -0.02     0.02   0.01   0.01
    22   7     0.05  -0.05  -0.04     0.06  -0.12  -0.07    -0.01   0.01   0.00
    23   6    -0.18  -0.04  -0.05     0.04   0.16  -0.08     0.00  -0.02   0.01
    24   1    -0.28   0.26   0.16     0.14  -0.15  -0.07    -0.01   0.01   0.01
    25   8    -0.06   0.06   0.00     0.02  -0.04  -0.01     0.00   0.00   0.00
    26   1    -0.07   0.01  -0.30     0.12   0.26  -0.26    -0.01  -0.02   0.03
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1    -0.01   0.02  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    34   1     0.01  -0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1075.0305              1090.0732              1108.7676
 Red. masses --      1.4947                 1.9036                 1.4918
 Frc consts  --      1.0178                 1.3327                 1.0805
 IR Inten    --      1.3887                 8.2676                 5.0861
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.09   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.11  -0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.08   0.01   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.38  -0.38  -0.10    -0.01   0.00   0.00     0.01   0.00   0.00
     5   1     0.31   0.13  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.10  -0.13  -0.16     0.01   0.01   0.00     0.00   0.00   0.00
     7   7    -0.02   0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.51   0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.04   0.03   0.09    -0.01   0.00   0.00     0.00   0.00   0.00
    10   1    -0.38   0.11  -0.22     0.00   0.00   0.00     0.01   0.00   0.00
    11   8     0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.04  -0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.01     0.14  -0.08  -0.33     0.15  -0.10   0.46
    15   6     0.00   0.00   0.00    -0.05   0.10  -0.12    -0.09  -0.05   0.00
    16   8     0.00   0.00   0.00     0.03   0.00  -0.01    -0.02  -0.01   0.03
    17   1     0.00   0.00   0.00    -0.38   0.22   0.12    -0.33   0.20   0.14
    18   1     0.00   0.00   0.00     0.06  -0.10  -0.45     0.12   0.15  -0.39
    19   1     0.00   0.00   0.00     0.03  -0.11   0.32     0.22   0.08   0.06
    20   6     0.00   0.00   0.00     0.01   0.00  -0.02    -0.04   0.00  -0.08
    21   1     0.00   0.00   0.00     0.25  -0.23  -0.24    -0.14   0.03  -0.02
    22   7     0.00   0.00   0.00     0.05  -0.05  -0.03    -0.02   0.03   0.02
    23   6     0.00   0.00   0.00    -0.05  -0.03   0.20     0.15  -0.02   0.01
    24   1     0.00   0.00   0.00    -0.06   0.06   0.05     0.07  -0.06  -0.01
    25   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.01
    26   1     0.00   0.00   0.00    -0.05  -0.21   0.14     0.32   0.05  -0.40
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.02   0.03  -0.02     0.00  -0.01   0.01
    34   1     0.00   0.00   0.00     0.02  -0.01  -0.01    -0.01   0.01   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1144.9743              1180.3781              1193.2835
 Red. masses --      1.8539                 2.7243                 2.3980
 Frc consts  --      1.4320                 2.2364                 2.0118
 IR Inten    --     26.9748               244.7602                94.4758
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.01     0.01  -0.05   0.05     0.00   0.00   0.00
     2   6     0.14   0.16  -0.03     0.19   0.00   0.21     0.00   0.00   0.00
     3   6    -0.04  -0.15   0.03    -0.05  -0.06  -0.12     0.00   0.00   0.00
     4   1    -0.27   0.08  -0.10     0.32   0.15   0.11     0.00   0.00   0.00
     5   1    -0.51  -0.19  -0.18    -0.26  -0.19   0.21    -0.01   0.00   0.00
     6   1     0.22   0.24   0.04    -0.38  -0.14   0.10     0.00   0.00   0.00
     7   7     0.03  -0.03   0.02    -0.12   0.07  -0.10     0.00   0.00   0.00
     8   1     0.04   0.19  -0.24     0.34  -0.01   0.36     0.01   0.00   0.00
     9   1    -0.51   0.00  -0.14     0.15   0.06  -0.14     0.00   0.00   0.00
    10   1    -0.10  -0.05  -0.02     0.21   0.06   0.03     0.01   0.00   0.00
    11   8     0.00   0.00   0.02    -0.07   0.02  -0.08     0.00   0.00   0.00
    12   1     0.08   0.00   0.07     0.21  -0.03   0.12     0.00   0.00   0.00
    13   8    -0.03   0.01   0.01     0.03   0.01   0.02     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.08   0.06   0.39
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.10  -0.07
    16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.01   0.03
    17   1     0.00   0.01   0.00     0.00   0.00   0.00     0.15  -0.19  -0.08
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.27  -0.08
    19   1     0.00   0.00   0.00     0.00   0.00   0.01     0.10   0.16  -0.41
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.04  -0.07
    21   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.05  -0.04   0.02
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.11  -0.05
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.20   0.15
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.04   0.05
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.06  -0.01
    26   1     0.01   0.00  -0.01     0.00   0.00   0.01    -0.06   0.51   0.29
    27   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01  -0.03   0.02    -0.01   0.01  -0.01     0.00   0.00   0.00
    32   1    -0.03   0.02   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1248.8639              1252.5455              1265.9828
 Red. masses --      1.2791                 1.2243                 1.8423
 Frc consts  --      1.1754                 1.1316                 1.7397
 IR Inten    --    414.1394               107.5517               153.0260
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.01     0.01   0.06   0.04    -0.02   0.02  -0.10
     2   6     0.00  -0.01  -0.01     0.02  -0.04  -0.04     0.05   0.00   0.02
     3   6     0.00   0.00   0.01    -0.01   0.01   0.03     0.00  -0.02  -0.01
     4   1    -0.01  -0.01   0.00    -0.08  -0.09  -0.01     0.01   0.01   0.00
     5   1     0.02   0.01  -0.01     0.08   0.05  -0.07    -0.10  -0.05   0.00
     6   1     0.01   0.00  -0.01     0.09   0.00  -0.06    -0.01   0.00   0.01
     7   7    -0.01   0.00   0.00    -0.06   0.00   0.02    -0.08   0.02   0.00
     8   1     0.00   0.01  -0.08     0.07   0.09  -0.53     0.20   0.03   0.03
     9   1     0.01   0.00  -0.03     0.12  -0.01  -0.21     0.26   0.00  -0.10
    10   1     0.07  -0.02   0.04     0.60  -0.12   0.32     0.40  -0.02   0.20
    11   8    -0.01   0.00  -0.01    -0.04   0.00  -0.02     0.14  -0.02   0.09
    12   1     0.05  -0.01   0.04     0.23  -0.05   0.17    -0.62   0.08  -0.46
    13   8     0.00   0.00   0.00     0.01  -0.01   0.00    -0.11   0.00  -0.01
    14   1     0.06  -0.04  -0.01    -0.01   0.01   0.00     0.01   0.00   0.00
    15   6    -0.02   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.52  -0.07  -0.23    -0.08   0.01   0.03     0.01   0.00  -0.01
    18   1     0.03   0.01  -0.12     0.00   0.00   0.02     0.00   0.00   0.00
    19   1     0.04   0.01   0.04    -0.01   0.00  -0.01     0.00   0.00   0.01
    20   6    -0.01  -0.04  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.61  -0.12  -0.05    -0.09   0.02   0.01     0.02   0.00   0.00
    22   7    -0.09   0.01   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    23   6     0.05  -0.02   0.04    -0.01   0.00   0.00     0.00   0.00   0.00
    24   1     0.21  -0.16  -0.08    -0.03   0.02   0.01     0.02  -0.02  -0.01
    25   8    -0.05   0.04   0.02     0.01   0.00   0.00    -0.01   0.00   0.00
    26   1     0.10   0.35   0.03    -0.01  -0.05   0.00     0.00   0.01   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.01  -0.01    -0.01   0.01  -0.01
    32   1     0.00   0.00   0.00     0.01   0.00   0.00     0.01  -0.01   0.00
    33   1    -0.02   0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03  -0.03  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1277.4286              1332.3862              1343.5711
 Red. masses --      1.7922                 1.1929                 1.3533
 Frc consts  --      1.7231                 1.2477                 1.4393
 IR Inten    --    128.2498                 6.7872                42.6018
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.02
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.08  -0.08
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.07   0.02
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.16  -0.04
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.16  -0.06  -0.11
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.16   0.06
     7   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.03   0.01
     8   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.45   0.12   0.30
     9   1     0.00   0.00   0.01    -0.01   0.00   0.00     0.61  -0.06   0.24
    10   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.05   0.14  -0.03
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00   0.01
    12   1     0.01   0.00   0.01     0.00   0.00   0.00     0.20  -0.02   0.18
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.01
    14   1    -0.05   0.03   0.01     0.12  -0.10   0.09     0.00   0.00   0.00
    15   6     0.02  -0.02   0.00    -0.08   0.02  -0.02     0.00   0.00   0.00
    16   8     0.10  -0.01  -0.04     0.02   0.00  -0.01     0.00   0.00   0.00
    17   1    -0.26   0.01   0.13     0.27  -0.27  -0.11     0.01   0.00   0.00
    18   1     0.00   0.04   0.04     0.03   0.02  -0.26     0.00   0.00   0.00
    19   1    -0.02   0.02  -0.11     0.12   0.02   0.17     0.00   0.00   0.00
    20   6     0.01  -0.09  -0.01     0.00   0.02   0.02     0.00   0.00   0.00
    21   1    -0.33   0.06   0.02    -0.30   0.24   0.24     0.01   0.00   0.00
    22   7     0.07  -0.01  -0.01    -0.01   0.02  -0.03     0.00   0.00   0.00
    23   6    -0.05   0.03   0.01     0.08  -0.01   0.00     0.00   0.00   0.00
    24   1     0.62  -0.51  -0.24     0.07  -0.07  -0.03     0.00   0.00   0.00
    25   8    -0.13   0.09   0.05    -0.01  -0.01   0.00     0.00   0.00   0.00
    26   1    -0.05   0.16   0.05    -0.18  -0.34   0.56     0.00  -0.01   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.02
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02   0.00
    33   1     0.01  -0.01   0.01     0.02  -0.01   0.02     0.00   0.00   0.00
    34   1    -0.01   0.01   0.01    -0.02   0.02   0.01     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1382.1534              1398.2920              1426.2706
 Red. masses --      1.5052                 1.5369                 1.3589
 Frc consts  --      1.6941                 1.7704                 1.6287
 IR Inten    --     28.7636                21.6811                26.0804
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.04   0.10     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.13  -0.05   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.04  -0.04  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.13   0.16   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.05  -0.08   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.14   0.11     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.05   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.69   0.26  -0.37     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.27   0.03   0.00     0.01   0.00   0.00     0.01   0.00   0.00
    10   1    -0.13  -0.07  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.01   0.00  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.23   0.02  -0.21     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.01  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.06  -0.02  -0.13     0.08  -0.07   0.09
    15   6     0.00   0.00   0.00     0.01   0.05   0.00    -0.04   0.00   0.02
    16   8     0.00   0.00   0.00    -0.01   0.02   0.01    -0.01   0.01   0.00
    17   1     0.00   0.00   0.00     0.09  -0.26  -0.01    -0.29   0.28   0.14
    18   1     0.00   0.00   0.00     0.01  -0.14  -0.08    -0.01   0.00  -0.04
    19   1     0.00   0.00   0.00    -0.10  -0.03   0.02     0.07   0.04   0.05
    20   6     0.00   0.00   0.00    -0.01  -0.12  -0.04     0.01  -0.04   0.01
    21   1     0.00   0.00   0.00    -0.41   0.23   0.17     0.17  -0.17  -0.17
    22   7     0.00   0.00   0.00     0.04   0.04  -0.03     0.04  -0.01   0.05
    23   6     0.00   0.00   0.00    -0.01  -0.13   0.06     0.03  -0.02  -0.15
    24   1     0.00   0.00   0.00    -0.28   0.29   0.11    -0.11   0.11   0.03
    25   8     0.00   0.00   0.00     0.01   0.06   0.00     0.01   0.02   0.00
    26   1     0.00   0.01   0.00     0.13   0.61  -0.06    -0.23   0.44   0.63
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01  -0.01   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    32   1    -0.02   0.01   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.02  -0.01   0.02    -0.01   0.01  -0.01
    34   1     0.00   0.00   0.00    -0.02   0.02   0.01     0.01  -0.01  -0.01
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1450.3330              1464.5116              1468.6397
 Red. masses --      1.5038                 1.2443                 1.2215
 Frc consts  --      1.8638                 1.5723                 1.5523
 IR Inten    --     90.2625                 5.7276                 3.1177
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.15     0.00   0.00   0.00     0.00  -0.01   0.01
     2   6     0.06   0.07   0.03     0.00   0.00   0.00     0.01  -0.01  -0.05
     3   6    -0.05  -0.02   0.00     0.00   0.00   0.00    -0.11  -0.06   0.00
     4   1     0.08   0.04   0.08     0.00   0.00   0.00     0.40   0.24   0.28
     5   1     0.17   0.02   0.02     0.00   0.00   0.01     0.46   0.08  -0.06
     6   1     0.13   0.14  -0.04     0.00   0.01   0.01     0.40   0.31  -0.19
     7   7    -0.02  -0.06  -0.02     0.00   0.00   0.00     0.00   0.02   0.01
     8   1    -0.35   0.09  -0.43    -0.01   0.01  -0.03     0.08  -0.08   0.29
     9   1     0.52  -0.09   0.24     0.02   0.00   0.01    -0.19   0.04  -0.11
    10   1    -0.16   0.21  -0.19    -0.01   0.01  -0.01     0.08  -0.08   0.09
    11   8     0.01   0.01  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.25   0.04  -0.23     0.00   0.00   0.00    -0.01   0.01  -0.01
    13   8    -0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00  -0.01     0.07   0.13   0.52     0.00   0.00   0.01
    15   6     0.00   0.00   0.00     0.02   0.03  -0.13     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    18   1     0.01   0.00  -0.01    -0.26  -0.08   0.49     0.00   0.00   0.01
    19   1     0.00   0.01  -0.01     0.01  -0.31   0.50     0.00  -0.01   0.01
    20   6     0.00   0.00   0.00     0.00   0.04  -0.01     0.00   0.00   0.00
    21   1     0.01   0.00   0.00    -0.02   0.02   0.02     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01  -0.03   0.01     0.00   0.00   0.00
    24   1    -0.01   0.01   0.00     0.06  -0.06  -0.02     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    26   1     0.00  -0.02   0.00     0.01   0.13   0.01     0.00   0.01   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01   0.02  -0.02     0.00   0.00   0.00     0.00  -0.01   0.01
    32   1     0.03  -0.02   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1499.3669              1521.2382              1539.3137
 Red. masses --      1.8002                 1.7191                 1.0438
 Frc consts  --      2.3844                 2.3439                 1.4572
 IR Inten    --     61.2410                65.7911                13.5909
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.04   0.20     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.00  -0.11     0.00   0.00   0.00     0.02  -0.02   0.01
     3   6     0.04   0.03   0.06     0.00   0.00   0.00     0.01  -0.05   0.01
     4   1    -0.07   0.02  -0.01     0.00   0.00   0.00    -0.32   0.59  -0.18
     5   1    -0.32   0.08  -0.43     0.00   0.00   0.01     0.40   0.14  -0.32
     6   1    -0.01  -0.47  -0.20     0.00   0.01   0.01    -0.35   0.00   0.32
     7   7    -0.01   0.02   0.02     0.00   0.00   0.00     0.00   0.01   0.00
     8   1     0.06  -0.12   0.42    -0.01   0.00  -0.01    -0.06  -0.04   0.00
     9   1    -0.11   0.03  -0.12     0.01   0.00   0.01    -0.02   0.01  -0.01
    10   1     0.13  -0.05   0.10     0.00   0.00   0.00     0.02  -0.02   0.01
    11   8     0.00   0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.24   0.04  -0.23     0.00   0.00   0.00    -0.01   0.00  -0.01
    13   8    -0.01   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.02   0.03     0.11  -0.01   0.13     0.01  -0.01   0.00
    15   6     0.00   0.00   0.00     0.02   0.05   0.04     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.04  -0.04   0.03     0.00   0.00   0.00
    18   1     0.00  -0.01   0.00     0.07  -0.54  -0.30     0.00   0.00   0.01
    19   1    -0.02  -0.02   0.02    -0.47  -0.04  -0.28     0.01   0.01   0.00
    20   6     0.00   0.00   0.00    -0.02   0.21   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.06   0.00  -0.02     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01  -0.08   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.22  -0.24  -0.08     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01  -0.08   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.01   0.30   0.06     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01  -0.02  -0.03     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.04  -0.01  -0.02     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1541.9709              1552.4877              1559.3640
 Red. masses --      1.0477                 1.2129                 1.4172
 Frc consts  --      1.4677                 1.7224                 2.0304
 IR Inten    --      8.0873                58.5540                93.0366
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.02   0.08     0.00   0.00   0.01
     2   6     0.00   0.00   0.00     0.02   0.00  -0.09     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01   0.00  -0.03     0.00   0.00   0.00
     4   1     0.02   0.00   0.01    -0.31  -0.28  -0.21    -0.01  -0.01  -0.01
     5   1    -0.02   0.00  -0.03     0.17  -0.12   0.54     0.00   0.00   0.02
     6   1     0.01  -0.03  -0.03    -0.11   0.44   0.34     0.00   0.01   0.01
     7   7     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
     8   1     0.00   0.00  -0.01     0.00  -0.09   0.25     0.00   0.00   0.01
     9   1     0.00   0.00   0.00    -0.06   0.02  -0.08     0.01   0.00   0.00
    10   1     0.00   0.00   0.00     0.10  -0.03   0.07     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00  -0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.08   0.01  -0.08    -0.01   0.00  -0.01
    13   8     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    14   1     0.53  -0.41  -0.12     0.04  -0.02   0.01    -0.23   0.03  -0.44
    15   6    -0.04   0.02  -0.01     0.00   0.00   0.00    -0.01  -0.03   0.01
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
    17   1    -0.01  -0.04   0.01     0.00   0.00   0.00    -0.02  -0.06   0.03
    18   1    -0.21  -0.24   0.34    -0.02  -0.03   0.02     0.05   0.59   0.09
    19   1     0.40   0.33  -0.18     0.02   0.02  -0.01     0.38   0.06   0.25
    20   6     0.00   0.02   0.00     0.00   0.00   0.00    -0.02   0.14   0.00
    21   1    -0.03  -0.01  -0.02     0.00   0.00   0.00    -0.09   0.02  -0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    23   6    -0.03   0.00   0.01     0.00   0.00   0.00    -0.02  -0.11   0.00
    24   1     0.03  -0.03  -0.01     0.00   0.00   0.00     0.12  -0.13  -0.04
    25   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.01  -0.05   0.00
    26   1     0.01   0.03  -0.08     0.00  -0.01  -0.01     0.02   0.30   0.01
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.03  -0.03
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.01  -0.02
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1654.7799              1657.7170              1724.6993
 Red. masses --      1.0793                 1.0901                 1.0957
 Frc consts  --      1.7412                 1.7650                 1.9204
 IR Inten    --    125.8696                85.5750                88.8155
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
     7   7     0.00   0.00   0.00     0.00   0.00   0.01    -0.01   0.03  -0.06
     8   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.03   0.00  -0.01
     9   1     0.00   0.00  -0.01    -0.03   0.00  -0.08    -0.08   0.05   0.73
    10   1     0.00   0.01   0.00    -0.01   0.07  -0.03     0.04  -0.59   0.22
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    14   1     0.00   0.00   0.00     0.01   0.00   0.02     0.01   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.00
    17   1     0.00   0.07  -0.01     0.00   0.01   0.00     0.01   0.12  -0.03
    18   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02  -0.02   0.01    -0.02   0.00   0.01
    21   1     0.04   0.02   0.05     0.01   0.00   0.01     0.03   0.07   0.12
    22   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    23   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.03   0.03   0.01    -0.01   0.01   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.00   0.01  -0.01
    27   8     0.00   0.00   0.00    -0.03   0.05   0.04     0.00   0.01   0.00
    28   8     0.00  -0.06  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01  -0.02  -0.02    -0.14  -0.57  -0.41    -0.01  -0.06  -0.03
    32   1     0.02  -0.01  -0.01     0.60  -0.16  -0.29     0.06  -0.02  -0.03
    33   1     0.32   0.63   0.14    -0.01  -0.03  -0.01     0.00  -0.01   0.00
    34   1    -0.38   0.27   0.50     0.02  -0.01  -0.02     0.00   0.00  -0.01
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1730.3726              1782.5722              1814.2356
 Red. masses --      1.1105                 7.3637                 9.2075
 Frc consts  --      1.9591                13.7860                17.8558
 IR Inten    --    146.9136              1118.1549               516.7742
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.13   0.00  -0.01     0.68  -0.01  -0.04
     2   6     0.00   0.00   0.00    -0.01   0.00   0.01    -0.07  -0.01   0.06
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     4   1     0.00   0.00   0.00     0.01   0.01   0.01     0.02   0.03   0.03
     5   1     0.00   0.00   0.00     0.01   0.00   0.00     0.03   0.01  -0.01
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
     7   7     0.00  -0.01   0.01     0.01   0.00   0.00     0.01  -0.01   0.01
     8   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.02
     9   1     0.02  -0.01  -0.15    -0.05   0.01   0.03     0.03  -0.02  -0.21
    10   1    -0.01   0.12  -0.05    -0.01  -0.02   0.00    -0.10   0.20  -0.13
    11   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.07   0.00  -0.02
    12   1     0.00   0.00   0.00     0.06  -0.01   0.06     0.32  -0.05   0.27
    13   8     0.00   0.00   0.00    -0.08   0.00   0.01    -0.41   0.01   0.01
    14   1     0.02  -0.02  -0.03    -0.03  -0.01  -0.09     0.02  -0.01   0.02
    15   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00  -0.01
    16   8     0.02   0.00  -0.01    -0.33   0.00   0.12     0.08   0.00  -0.03
    17   1     0.02   0.63  -0.14     0.00   0.28  -0.06     0.01  -0.06   0.01
    18   1     0.00  -0.01   0.01     0.03   0.03  -0.03    -0.02  -0.01   0.03
    19   1     0.01   0.02  -0.01     0.01   0.01   0.01     0.01   0.00   0.00
    20   6    -0.04   0.01   0.01     0.57   0.01  -0.21    -0.14   0.01   0.05
    21   1     0.15   0.35   0.62    -0.01   0.21   0.31    -0.01  -0.04  -0.07
    22   7     0.00  -0.06  -0.03     0.01  -0.02  -0.02     0.00   0.00   0.01
    23   6    -0.01  -0.01   0.00    -0.06  -0.05   0.01     0.01   0.01   0.00
    24   1    -0.01   0.01   0.01     0.27  -0.25  -0.11    -0.06   0.05   0.02
    25   8     0.00  -0.01   0.00    -0.07   0.03   0.02     0.02  -0.01  -0.01
    26   1     0.00   0.06  -0.02    -0.08  -0.10   0.07     0.02   0.03  -0.02
    27   8     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    28   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.04   0.02    -0.01  -0.17  -0.08     0.00   0.05   0.02
    32   1    -0.03   0.01   0.02     0.13  -0.03  -0.06    -0.04   0.01   0.02
    33   1    -0.02  -0.07   0.00     0.00  -0.02   0.00     0.00  -0.01   0.00
    34   1     0.03  -0.02  -0.04     0.01   0.00  -0.01     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   3132.4259              3136.4434              3148.8003
 Red. masses --      1.0380                 1.0350                 1.0828
 Frc consts  --      6.0007                 5.9986                 6.3253
 IR Inten    --     12.8080                 9.5658                 9.1109
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.01   0.00     0.00   0.00   0.00     0.02  -0.08  -0.02
     3   6    -0.03  -0.04   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     4   1     0.27  -0.01  -0.48     0.00   0.00   0.00     0.07   0.00  -0.13
     5   1    -0.14   0.66   0.18     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.25  -0.19   0.31     0.00   0.00   0.00     0.06  -0.05   0.08
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.03  -0.12  -0.03     0.00   0.00   0.00    -0.23   0.92   0.23
     9   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.02   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.34  -0.47   0.11     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.01  -0.05     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.58  -0.09   0.24     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.21   0.40   0.21     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.03   0.00  -0.01     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   3179.3828              3205.3945              3216.1059
 Red. masses --      1.0867                 1.1037                 1.1045
 Frc consts  --      6.4723                 6.6815                 6.7309
 IR Inten    --      6.9270                19.5230                 8.5481
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.05  -0.06  -0.06     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.36  -0.01   0.62     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.13   0.63   0.16     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.07   0.05  -0.11     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.03   0.12   0.03     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.07  -0.11   0.03     0.00   0.00   0.00     0.42   0.60  -0.14
    15   6     0.02   0.00   0.00     0.00   0.00   0.00    -0.08  -0.05  -0.01
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.13   0.02  -0.05     0.00   0.00   0.00     0.56  -0.10   0.24
    19   1    -0.03   0.07   0.03     0.00   0.00   0.00    -0.06   0.08   0.05
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.08   0.01  -0.03     0.00   0.00   0.00    -0.02   0.00  -0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.90  -0.11   0.36     0.00   0.00   0.00     0.17  -0.02   0.07
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3225.6205              3225.6981              3464.4394
 Red. masses --      1.1039                 1.1027                 1.0675
 Frc consts  --      6.7670                 6.7603                 7.5488
 IR Inten    --     10.7710                13.0906               487.2658
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03   0.05  -0.07     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.21   0.01   0.34     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.05  -0.23  -0.08     0.00   0.00   0.00
     6   1    -0.01   0.00  -0.01     0.50  -0.37   0.62     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.07   0.01
     8   1     0.00   0.00   0.00     0.01  -0.04  -0.01    -0.01   0.02   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.98  -0.03
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.07  -0.15
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.16   0.20  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.05  -0.08  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    18   1    -0.39   0.05  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.36   0.68   0.37     0.00   0.01   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02  -0.02
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.09   0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.01
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3489.0187              3637.5322              3651.5971
 Red. masses --      1.0674                 1.0802                 1.0797
 Frc consts  --      7.6555                 8.4209                 8.4827
 IR Inten    --    374.2621                80.7449                79.8148
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.04  -0.06
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     9   1     0.00  -0.03   0.00     0.00   0.00   0.00     0.02   0.15  -0.02
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.33   0.36   0.86
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.07   0.02   0.19     0.40   0.15   0.88     0.00   0.00   0.01
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.12   0.81  -0.53    -0.04  -0.16   0.08     0.00   0.00   0.00
    22   7    -0.01  -0.06   0.02    -0.03   0.00  -0.07     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1    -0.02   0.00   0.02     0.01   0.00  -0.01     0.00   0.00   0.00
    34   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3877.0970              3890.1030              3895.2084
 Red. masses --      1.0532                 1.0654                 1.0654
 Frc consts  --      9.3278                 9.4987                 9.5238
 IR Inten    --    236.2528               236.0235               252.3218
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.04   0.01  -0.05     0.00   0.00   0.00
    12   1    -0.01   0.00   0.01    -0.59  -0.11   0.80    -0.01   0.00   0.02
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.01  -0.02   0.00     0.56   0.80  -0.18
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.05   0.01
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8    -0.03   0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.00  -0.02
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02  -0.01
    33   1     0.66  -0.15  -0.66    -0.01   0.00   0.01     0.00   0.00   0.00
    34   1    -0.21  -0.25   0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3937.9227              4023.2549              4038.0145
 Red. masses --      1.0472                 1.0756                 1.0809
 Frc consts  --      9.5674                10.2582                10.3846
 IR Inten    --    127.9904               201.0196               243.6396
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.05  -0.06   0.02     0.00   0.00   0.00    -0.01  -0.01   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8    -0.03   0.02   0.03     0.00   0.00   0.00    -0.06  -0.04  -0.02
    28   8     0.00   0.00   0.00     0.05   0.04  -0.01     0.00   0.00   0.00
    29  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.81   0.01  -0.23     0.00   0.00   0.00     0.50  -0.02  -0.16
    32   1    -0.26  -0.39  -0.24     0.00   0.00   0.00     0.39   0.65   0.40
    33   1     0.00   0.00   0.00    -0.21   0.07   0.22     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.59  -0.74   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number  8 and mass  15.99491
 Atom    28 has atomic number  8 and mass  15.99491
 Atom    29 has atomic number 29 and mass  62.92960
 Atom    30 has atomic number 17 and mass  34.96885
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number  1 and mass   1.00783
 Molecular mass:   312.01494 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  4491.572625470.095987062.21205
           X            0.99654   0.08071  -0.01978
           Y           -0.08126   0.99628  -0.02874
           Z            0.01739   0.03025   0.99939
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.01928     0.01583     0.01226
 Rotational constants (GHZ):           0.40181     0.32993     0.25555
 Zero-point vibrational energy     739863.4 (Joules/Mol)
                                  176.83159 (Kcal/Mol)
 Warning -- explicit consideration of  38 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     38.06    47.64    50.11    62.27    69.34
          (Kelvin)             86.76   115.02   140.42   147.03   159.24
                              179.54   189.55   204.64   223.36   253.80
                              270.91   275.25   286.63   314.59   326.71
                              342.99   348.78   381.94   387.03   403.50
                              406.60   426.19   475.77   532.39   572.46
                              608.97   635.21   709.21   749.84   782.67
                              812.93   862.91   887.00   932.55  1011.45
                             1062.31  1070.69  1118.74  1141.69  1225.72
                             1236.89  1404.15  1408.30  1546.73  1568.37
                             1595.27  1647.36  1698.30  1716.87  1796.83
                             1802.13  1821.46  1837.93  1917.00  1933.10
                             1988.61  2011.83  2052.08  2086.70  2107.10
                             2113.04  2157.25  2188.72  2214.73  2218.55
                             2233.68  2243.57  2380.86  2385.08  2481.45
                             2489.62  2564.72  2610.28  4506.86  4512.64
                             4530.42  4574.42  4611.84  4627.25  4640.94
                             4641.05  4984.55  5019.91  5233.59  5253.83
                             5578.27  5596.98  5604.33  5665.79  5788.56
                             5809.80
 
 Zero-point correction=                           0.281799 (Hartree/Particle)
 Thermal correction to Energy=                    0.305785
 Thermal correction to Enthalpy=                  0.306730
 Thermal correction to Gibbs Free Energy=         0.225797
 Sum of electronic and zero-point Energies=          -2900.503175
 Sum of electronic and thermal Energies=             -2900.479189
 Sum of electronic and thermal Enthalpies=           -2900.478245
 Sum of electronic and thermal Free Energies=        -2900.559177
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  191.883             80.820            170.336
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.110
 Rotational               0.889              2.981             33.517
 Vibrational            190.106             74.858             92.332
 Vibration     1          0.593              1.985              6.079
 Vibration     2          0.594              1.983              5.634
 Vibration     3          0.594              1.983              5.534
 Vibration     4          0.595              1.980              5.103
 Vibration     5          0.595              1.978              4.890
 Vibration     6          0.597              1.973              4.447
 Vibration     7          0.600              1.963              3.892
 Vibration     8          0.603              1.951              3.502
 Vibration     9          0.604              1.947              3.412
 Vibration    10          0.607              1.941              3.257
 Vibration    11          0.610              1.928              3.025
 Vibration    12          0.612              1.922              2.920
 Vibration    13          0.616              1.911              2.774
 Vibration    14          0.620              1.897              2.607
 Vibration    15          0.628              1.871              2.366
 Vibration    16          0.633              1.856              2.245
 Vibration    17          0.634              1.852              2.215
 Vibration    18          0.637              1.841              2.140
 Vibration    19          0.646              1.813              1.970
 Vibration    20          0.651              1.800              1.902
 Vibration    21          0.656              1.782              1.815
 Vibration    22          0.659              1.775              1.785
 Vibration    23          0.671              1.736              1.626
 Vibration    24          0.673              1.730              1.603
 Vibration    25          0.680              1.710              1.531
 Vibration    26          0.682              1.706              1.518
 Vibration    27          0.690              1.681              1.438
 Vibration    28          0.713              1.614              1.257
 Vibration    29          0.742              1.534              1.080
 Vibration    30          0.764              1.475              0.970
 Vibration    31          0.785              1.420              0.881
 Vibration    32          0.801              1.380              0.822
 Vibration    33          0.849              1.266              0.676
 Vibration    34          0.876              1.203              0.607
 Vibration    35          0.899              1.153              0.557
 Vibration    36          0.921              1.107              0.514
 Vibration    37          0.958              1.032              0.450
 Vibration    38          0.976              0.997              0.422
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.138242-103       -103.859360       -239.145014
 Total V=0       0.574042D+26         25.758944         59.312160
 Vib (Bot)       0.676672-119       -119.169622       -274.398194
 Vib (Bot)    1  0.782740D+01          0.893618          2.057631
 Vib (Bot)    2  0.625191D+01          0.796013          1.832887
 Vib (Bot)    3  0.594316D+01          0.774017          1.782241
 Vib (Bot)    4  0.477963D+01          0.679394          1.564363
 Vib (Bot)    5  0.428992D+01          0.632450          1.456269
 Vib (Bot)    6  0.342430D+01          0.534572          1.230898
 Vib (Bot)    7  0.257611D+01          0.410964          0.946279
 Vib (Bot)    8  0.210379D+01          0.323003          0.743741
 Vib (Bot)    9  0.200740D+01          0.302633          0.696839
 Vib (Bot)   10  0.185021D+01          0.267222          0.615301
 Vib (Bot)   11  0.163582D+01          0.213737          0.492147
 Vib (Bot)   12  0.154673D+01          0.189415          0.436143
 Vib (Bot)   13  0.142872D+01          0.154947          0.356778
 Vib (Bot)   14  0.130413D+01          0.115320          0.265533
 Vib (Bot)   15  0.114001D+01          0.056907          0.131034
 Vib (Bot)   16  0.106358D+01          0.026771          0.061643
 Vib (Bot)   17  0.104567D+01          0.019393          0.044654
 Vib (Bot)   18  0.100120D+01          0.000520          0.001197
 Vib (Bot)   19  0.905150D+00         -0.043279         -0.099654
 Vib (Bot)   20  0.868477D+00         -0.061242         -0.141014
 Vib (Bot)   21  0.823117D+00         -0.084538         -0.194657
 Vib (Bot)   22  0.807985D+00         -0.092597         -0.213212
 Vib (Bot)   23  0.729698D+00         -0.136857         -0.315124
 Vib (Bot)   24  0.718811D+00         -0.143385         -0.330157
 Vib (Bot)   25  0.685395D+00         -0.164059         -0.377759
 Vib (Bot)   26  0.679399D+00         -0.167875         -0.386547
 Vib (Bot)   27  0.643373D+00         -0.191537         -0.441031
 Vib (Bot)   28  0.564809D+00         -0.248098         -0.571268
 Vib (Bot)   29  0.492007D+00         -0.308029         -0.709262
 Vib (Bot)   30  0.448662D+00         -0.348080         -0.801485
 Vib (Bot)   31  0.413821D+00         -0.383187         -0.882321
 Vib (Bot)   32  0.391093D+00         -0.407720         -0.938809
 Vib (Bot)   33  0.335508D+00         -0.474297         -1.092109
 Vib (Bot)   34  0.309384D+00         -0.509503         -1.173173
 Vib (Bot)   35  0.290149D+00         -0.537380         -1.237362
 Vib (Bot)   36  0.273732D+00         -0.562674         -1.295606
 Vib (Bot)   37  0.249032D+00         -0.603744         -1.390172
 Vib (Bot)   38  0.238088D+00         -0.623263         -1.435116
 Vib (V=0)       0.280984D+11         10.448682         24.058980
 Vib (V=0)    1  0.834336D+01          0.921341          2.121466
 Vib (V=0)    2  0.677187D+01          0.830709          1.912777
 Vib (V=0)    3  0.646415D+01          0.810512          1.866272
 Vib (V=0)    4  0.530571D+01          0.724743          1.668783
 Vib (V=0)    5  0.481896D+01          0.682954          1.572559
 Vib (V=0)    6  0.396061D+01          0.597762          1.376399
 Vib (V=0)    7  0.312418D+01          0.494736          1.139172
 Vib (V=0)    8  0.266239D+01          0.425272          0.979225
 Vib (V=0)    9  0.256873D+01          0.409718          0.943411
 Vib (V=0)   10  0.241658D+01          0.383202          0.882355
 Vib (V=0)   11  0.221053D+01          0.344497          0.793234
 Vib (V=0)   12  0.212554D+01          0.327469          0.754025
 Vib (V=0)   13  0.201368D+01          0.303991          0.699965
 Vib (V=0)   14  0.189669D+01          0.277996          0.640111
 Vib (V=0)   15  0.174483D+01          0.241754          0.556660
 Vib (V=0)   16  0.167525D+01          0.224079          0.515961
 Vib (V=0)   17  0.165906D+01          0.219862          0.506251
 Vib (V=0)   18  0.161911D+01          0.209275          0.481874
 Vib (V=0)   19  0.153407D+01          0.185845          0.427923
 Vib (V=0)   20  0.150212D+01          0.176706          0.406880
 Vib (V=0)   21  0.146308D+01          0.165268          0.380543
 Vib (V=0)   22  0.145018D+01          0.161422          0.371687
 Vib (V=0)   23  0.138457D+01          0.141314          0.325388
 Vib (V=0)   24  0.137561D+01          0.138495          0.318896
 Vib (V=0)   25  0.134839D+01          0.129816          0.298912
 Vib (V=0)   26  0.134355D+01          0.128255          0.295318
 Vib (V=0)   27  0.131482D+01          0.118866          0.273698
 Vib (V=0)   28  0.125433D+01          0.098411          0.226599
 Vib (V=0)   29  0.120148D+01          0.079716          0.183552
 Vib (V=0)   30  0.117179D+01          0.068849          0.158530
 Vib (V=0)   31  0.114904D+01          0.060334          0.138923
 Vib (V=0)   32  0.113479D+01          0.054914          0.126445
 Vib (V=0)   33  0.110213D+01          0.042235          0.097249
 Vib (V=0)   34  0.108798D+01          0.036620          0.084321
 Vib (V=0)   35  0.107809D+01          0.032654          0.075189
 Vib (V=0)   36  0.107003D+01          0.029394          0.067683
 Vib (V=0)   37  0.105858D+01          0.024726          0.056933
 Vib (V=0)   38  0.105379D+01          0.022755          0.052395
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.216630D+09          8.335718         19.193701
 Rotational      0.471535D+07          6.673513         15.366333
 
                                                    Alanine_RR_Trans_Neu_CuCl_H2O
                                                             IR Spectrum
 
     44 3333     33    33  33333333                    111111111111111111111111111111                                                
     00 9888     66    44  22221111                    8777665555544444333322221111009988777776665554443332222222221111111111        
     32 3997     53    86  22107433                    183255554329665298437654984097776597430410642942973988664321998754321098644332
     83 8507     28    94  66659962                    430585922919950682427639305905960248483860541313801630952879918652251280083536
 
     XX XXXX     XX    XX  XXXXXXXX                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX XXXX           XX                              XXXXXXX       X     XXXXXX          X  XX     XX     XX      XX               
     XX  XXX           XX                              XXX                  X X X          X   X      X      X       X               
     XX  XXX           XX                              XX                     X X                            X       X               
         X             XX                              XX                     X                              X                       
                       XX                              XX                     X                                                      
                       XX                              XX                     X                                                      
                        X                              XX                                                                            
                        X                              XX                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002056   -0.000002727   -0.000003109
      2        6           0.000000346   -0.000001351   -0.000004165
      3        6          -0.000000319   -0.000001184   -0.000004921
      4        1           0.000002077    0.000000329   -0.000005811
      5        1          -0.000001853   -0.000001905   -0.000002717
      6        1          -0.000001663   -0.000003069   -0.000007004
      7        7           0.000003402    0.000002270   -0.000003056
      8        1           0.000001701   -0.000000209   -0.000007892
      9        1           0.000002965    0.000002618    0.000000153
     10        1           0.000004344    0.000003279   -0.000004235
     11        8          -0.000004715   -0.000005780   -0.000006098
     12        1          -0.000005870   -0.000005996   -0.000005301
     13        8          -0.000002465   -0.000003894   -0.000001628
     14        1          -0.000003885   -0.000002236    0.000003127
     15        6          -0.000003243   -0.000001897    0.000003943
     16        8          -0.000000663    0.000001987    0.000004954
     17        1           0.000004105    0.000004433    0.000000779
     18        1          -0.000004197   -0.000003316    0.000002348
     19        1          -0.000004835   -0.000002679    0.000007321
     20        6          -0.000000625    0.000002355    0.000007837
     21        1           0.000001817    0.000001129   -0.000001237
     22        7           0.000001875    0.000002319    0.000002698
     23        6          -0.000000193   -0.000000159    0.000004067
     24        1          -0.000000024    0.000001042    0.000012796
     25        8          -0.000001087    0.000001064    0.000010844
     26        1           0.000000721    0.000001855    0.000006793
     27        8           0.000001488    0.000002548    0.000004922
     28        8          -0.000000867    0.000000250   -0.000007267
     29       29           0.000001819    0.000002632   -0.000001108
     30       17           0.000005495    0.000003367   -0.000006310
     31        1           0.000001756    0.000001870    0.000006262
     32        1           0.000000713    0.000001991    0.000006656
     33        1           0.000003381   -0.000000410   -0.000006181
     34        1           0.000000556   -0.000000525   -0.000007459
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012796 RMS     0.000003979
 Red2BG is reusing G-inverse.
 Leave Link  716 at Wed Jun  2 03:55:31 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0343\Freq\UBHandHLYP\6-311++G(d,p)\C6H18Cl1Cu1N2O6(1+
 ,2)\ACF6\02-Jun-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine
 ) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_RR_Tra
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 KNOWLEDGE IS EXPERIMENT'S DAUGHTER.
 -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492
 Job cpu time:      12 days 22 hours 48 minutes 38.5 seconds.
 File lengths (MBytes):  RWF=   2175 Int=      0 D2E=      0 Chk=     44 Scr=      2
 Normal termination of Gaussian 09 at Wed Jun  2 03:55:31 2021.
